<?xml version="1.0" encoding="ISO-8859-1"?><article xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<front>
<journal-meta>
<journal-id>1390-0129</journal-id>
<journal-title><![CDATA[Revista Politécnica]]></journal-title>
<abbrev-journal-title><![CDATA[Rev Politéc. (Quito)]]></abbrev-journal-title>
<issn>1390-0129</issn>
<publisher>
<publisher-name><![CDATA[Escuela Politécnica Nacional]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S1390-01292020000400007</article-id>
<article-id pub-id-type="doi">10.33333/rp.vol46n1.01</article-id>
<title-group>
<article-title xml:lang="es"><![CDATA[Compuestos Fitoquímicos Dirigidos al Bloqueo de la Polimerasa Viral del SARS-CoV-2 causante del COVID-19: un Análisis Comparativo de Funciones de Puntuación para Acoplamientos con Interés Biomédico]]></article-title>
<article-title xml:lang="en"><![CDATA[Phytochemical Compounds Targeted for Viral Polymerase Blocking of SARS-CoV-2 Causing COVID-19: A Comparative Analysis of Scoring Functions for Docking with Biomedical Interest]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[González-Paz]]></surname>
<given-names><![CDATA[Lenin]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Paz]]></surname>
<given-names><![CDATA[José Luis]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Vera-Villalobos]]></surname>
<given-names><![CDATA[Joan]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Alvarado]]></surname>
<given-names><![CDATA[Ysaias J.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Universidad del Zulia (L.U.Z). Facultad Experimental de Ciencias (F.E.C) Departamento de Biología. Laboratorio de Genética y Biología Molecular (L.G.B.M).]]></institution>
<addr-line><![CDATA[Maracaibo ]]></addr-line>
<country>Venezuela</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Escuela Politécnica Nacional Departamento de Física ]]></institution>
<addr-line><![CDATA[Quito ]]></addr-line>
<country>Ecuador</country>
</aff>
<aff id="Af3">
<institution><![CDATA[,Escuela Superior Politécnica del Litoral Facultad de Ciencias Naturales y Matemáticas Departamento de Química y Ciencias Ambientales. Laboratorio de Análisis Químico Instrumental (LAQUINS)]]></institution>
<addr-line><![CDATA[ ]]></addr-line>
<country>Ecuador</country>
</aff>
<aff id="Af4">
<institution><![CDATA[,Instituto Venezolano de Investigaciones Científicas (I.V.I.C)-Zulia. Centro de Investigación y Tecnología de Materiales (CITeMA) Laboratorio de Caracterización Molecular y Biomolecular]]></institution>
<addr-line><![CDATA[Maracaibo ]]></addr-line>
<country>Venezuela</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>10</month>
<year>2020</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>10</month>
<year>2020</year>
</pub-date>
<volume>46</volume>
<numero>1</numero>
<fpage>7</fpage>
<lpage>20</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://scielo.senescyt.gob.ec/scielo.php?script=sci_arttext&amp;pid=S1390-01292020000400007&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://scielo.senescyt.gob.ec/scielo.php?script=sci_abstract&amp;pid=S1390-01292020000400007&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://scielo.senescyt.gob.ec/scielo.php?script=sci_pdf&amp;pid=S1390-01292020000400007&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen: La pandemia mundial del COVID-19 causada por el SARS-CoV-2 ha hecho necesario buscar alternativas de tratamiento. La OMS ha recomendado el fármaco aprobado por la FDA Remdesivir dirigido a la RNA polimerasa viral. Adicionalmente, se han evaluado computacionalmente compuestos naturales con propiedades antivirales. Sin embargo, estos estudios se centran en el uso de la función de puntuación del algoritmo AutoDock Vina (ADV) para predecir los candidatos. Aquí proponemos evaluar los fitoquímicos Piperina_ID_638024, EPGG_ID_65064, Curcumina_ID_969516, y Capsaicina_ID_1548943 frente a la RNA polimerasa del SARS-CoV-2 (PDB_ID_6NUR), usando Remdesivir_ID_121304016 como control, mediante análisis computacional, comparativo y multivariado de las funciones de puntuación ADV, PLANTS, MolDock, Rerank y DockT considerando la solubilidad de ligandos e hidrofobicidad de las cavidades implicadas en las interacciones, para aumentar la precisión en la predicción de los mejores acoplamientos de los compuestos naturales frente al COVID-19. Encontramos que 4/5 de las funciones de puntuación exceptuando ADV predijeron el acoplamiento termodinámicamente más favorable con Piperina, superando a Remdesivir. También observamos que las calificaciones de PLANTS, ADV y DockT se afectan por la solubilidad del ligando e hidrofobicidad de cavidades. Bajo las condiciones de este estudio concluimos que los algoritmos MolDock y Rerank son más adecuados para el cribado rápido y la reorganización de acoplamientos, cuando se trabaje con ligandos solubles (Rp = 0.70 para ambos), indistintamente de su polaridad, y dirigidos a cavidades hidrofóbicas de la RNA polimerasa del SARS-CoV-2 (Rp = 0.95 y Rp = 0.90, respectivamente), especialmente para los enfoques computacionales en el contexto de la investigación de fármacos frente al COVID-19.]]></p></abstract>
<abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract: The worldwide pandemic of COVID-19 caused by SARS-CoV-2 has made it necessary to search for treatment alternatives. The WHO has recommended the FDA-approved drug Remdesivir targeting viral RNA polymerase. Additionally, natural compounds with antiviral properties have been computationally evaluated. However, these studies focus on using the AutoDock Vina (ADV) algorithm scoring function to predict candidates. We propose to evaluate the phytochemicals Piperina_ID_638024, EPGG_ID_65064, Curcumina_ID_969516, and Capsaicina_ID_1548943 against the RNA polymerase of SARS-CoV-2 (PDB_ID_6NUR), using Remdesivir_ID_121304016 as control, through computational, comparative and multivariate analysis of the scoring functions ADV, PLANTS, MolDock, Rerank and DockT considering the solubility of ligands and hydrophobicity of the cavities involved in the interactions, to increase the precision in predicting the best docking of natural compounds in front of COVID-19. We found that 4/5 of the scoring functions except ADV predicted that the most thermodynamically favorable docking occurs with Piperine, outperforming Remdesivir. We also observe that the scores of the PLANTS, ADV and DockT functions are affected by the solubility of the ligand and the hydrophobicity of cavities. Therefore, under the conditions of this study, we conclude by proposing the MolDock and Rerank algorithms for rapid screening and reorganization of couplings, respectively, when working with soluble ligands (Rp=0.70), regardless of their polarity, and targeting hydrophobic cavities (Rp=0.95 and Rp=0.90, respectively) of the SARS-CoV-2 RNA polymerase, especially for computational approaches in the context of drug research versus COVID-19.]]></p></abstract>
<kwd-group>
<kwd lng="es"><![CDATA[Remdesivir]]></kwd>
<kwd lng="es"><![CDATA[compuestos naturales]]></kwd>
<kwd lng="es"><![CDATA[bioinformática]]></kwd>
<kwd lng="es"><![CDATA[RNA polimerasa]]></kwd>
<kwd lng="es"><![CDATA[acoplamiento molecular]]></kwd>
<kwd lng="en"><![CDATA[Remdesivir]]></kwd>
<kwd lng="en"><![CDATA[natural compounds]]></kwd>
<kwd lng="en"><![CDATA[bioinformatics]]></kwd>
<kwd lng="en"><![CDATA[RNA polymerase]]></kwd>
<kwd lng="en"><![CDATA[molecular docking]]></kwd>
</kwd-group>
</article-meta>
</front><back>
<ref-list>
<ref id="B1">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Identification of Potent COVID-19 Main Protease (Mpro) Inhibitors from Natural Polyphenols: An in Silico Strategy Unveils a Hope against CORONA.]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Adem]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Eyupoglu]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
<name>
<surname><![CDATA[Sarfraz]]></surname>
<given-names><![CDATA[I.]]></given-names>
</name>
<name>
<surname><![CDATA[Rasul]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Ali]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<source><![CDATA[Preprints]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B2">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Coronavirus susceptibility to the antiviral remdesivir (GS-5734) is mediated by the viral polymerase and the proofreading exoribonuclease]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Agostini]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Andres]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Sims]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Graham]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Sheahan]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Lu]]></surname>
<given-names><![CDATA[X.]]></given-names>
</name>
<name>
<surname><![CDATA[Smith]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Case]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Feng]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Jordan]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Ray]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Cihlar]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Siege]]></surname>
<given-names><![CDATA[l.]]></given-names>
</name>
<name>
<surname><![CDATA[Mackman]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Clarke]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Baric]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Denison]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<source><![CDATA[mBio]]></source>
<year>2018</year>
<volume>9</volume>
<numero>2</numero>
<issue>2</issue>
<page-range>1-15</page-range></nlm-citation>
</ref>
<ref id="B3">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Pharmacoinformatics and molecular dynamic simulation studies reveal potential inhibitors of SARS-CoV-2 main protease 3CLpro]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Alamri]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[ul Qamar]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Alqahtani]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
</person-group>
<source><![CDATA[Preprints]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B4">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Remdesivir as a possible therapeutic option for the COVID-19. Travel medicine and infectious disease.]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Al-Tawfiq]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Al-Homoud]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Memish]]></surname>
<given-names><![CDATA[Z.]]></given-names>
</name>
</person-group>
<source><![CDATA[PMID]]></source>
<year>2020</year>
<volume>34</volume>
<page-range>101615</page-range></nlm-citation>
</ref>
<ref id="B5">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[DINC 2.0: A new protein-peptide docking webserver using an incremental approach]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Antunes]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Moll]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Devaurs]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Jackson]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Lizée]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Kavraki]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
</person-group>
<source><![CDATA[Cancer research]]></source>
<year>2017</year>
<volume>77</volume>
<numero>21</numero>
<issue>21</issue>
<page-range>e55-7</page-range></nlm-citation>
</ref>
<ref id="B6">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[LogP-Making sense of the value]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Bhal]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
</person-group>
<source><![CDATA[Advanced chemistry development]]></source>
<year>2007</year>
<page-range>1-4</page-range><publisher-loc><![CDATA[Toronto, ON, Canada ]]></publisher-loc>
</nlm-citation>
</ref>
<ref id="B7">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Antiviral activity of curcumin-nanoemulsion associated with photodynamic therapy in vulvar cell lines transducing different variants of HPV-16]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Bonfim]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Monteleoni]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Calmon]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Cândido]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
<name>
<surname><![CDATA[Provazzi]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Lino]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
<name>
<surname><![CDATA[Melli]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
</person-group>
<source><![CDATA[Artificial Cells, Nanomedicine, and Biotechnology]]></source>
<year>2020</year>
<volume>48</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>515-24</page-range></nlm-citation>
</ref>
<ref id="B8">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Docking of phytoconstituents of Cynodon dactylon on NS2B NS3 protease domain of dengue virus]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Chandani]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Thorat]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Nanda]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Chitlange]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
</person-group>
<source><![CDATA[Research Journal of Pharmacy and Technology]]></source>
<year>2019</year>
<volume>12</volume>
<numero>12</numero>
<issue>12</issue>
<page-range>5865-70</page-range></nlm-citation>
</ref>
<ref id="B9">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[In Silico Identification of Potent COVID-19 Main Protease Inhibitors from FDA Approved Antiviral Compounds and Active Phytochemicals through Molecular Docking: A Drug Repurposing Approach]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Chandel]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
<name>
<surname><![CDATA[Raj]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Rathi]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<name>
<surname><![CDATA[Kumar]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
</person-group>
<source><![CDATA[Preprints]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B10">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Potential therapeutic agents for COVID-19 based on the analysis of protease and RNA polymerase docking]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Chang]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Tung]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Lee]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Chen]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Hsiao]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Chang]]></surname>
<given-names><![CDATA[H]]></given-names>
</name>
<name>
<surname><![CDATA[Shih]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
</person-group>
<source><![CDATA[Preprints]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B11">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Efficient conformational sampling and weak scoring in docking programs? Strategy of the wisdom of crowds]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Chaput]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Mouawad]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
</person-group>
<source><![CDATA[Journal of cheminformatics]]></source>
<year>2017</year>
<volume>9</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>1-37</page-range></nlm-citation>
</ref>
<ref id="B12">
<nlm-citation citation-type="">
<collab>Cheminformatics, M.</collab>
<source><![CDATA[Molinspiration]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B13">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Virtual screening of an FDA approved drugs database on two COVID-19 coronavirus proteins]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Contini]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
</person-group>
<source><![CDATA[ChemRxiv]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B14">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Web Services for Molecular Docking Simulations. In Docking Screens for Drug Discovery]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Da Silveira]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
<name>
<surname><![CDATA[Pereira]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Elias]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Henrique]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
</person-group>
<source><![CDATA[Humana]]></source>
<year>2019</year>
<page-range>221-9</page-range><publisher-loc><![CDATA[New York, NY ]]></publisher-loc>
</nlm-citation>
</ref>
<ref id="B15">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Daina]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Michielin]]></surname>
<given-names><![CDATA[O.]]></given-names>
</name>
<name>
<surname><![CDATA[Zoete]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
</person-group>
<source><![CDATA[Scientific reports]]></source>
<year>2017</year>
<volume>7</volume>
</nlm-citation>
</ref>
<ref id="B16">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Highly Flexible Ligand Docking: Benchmarking of the DockThor Program on the LEADS-PEP Protein-peptide Dataset]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Dos Santos]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Guedes]]></surname>
<given-names><![CDATA[I.]]></given-names>
</name>
<name>
<surname><![CDATA[Karl]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Dardenne]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
</person-group>
<source><![CDATA[Journal of Chemical Information and Modeling]]></source>
<year>2020</year>
<volume>60</volume>
<numero>2</numero>
<issue>2</issue>
<page-range>667-83</page-range></nlm-citation>
</ref>
<ref id="B17">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Ribavirin, Remdesivir, Sofosbuvir, Galidesivir, and Tenofovir against SARS-CoV-2 RNA dependent RNA polymerase (RdRp): A molecular docking study]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Elfiky]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
</person-group>
<source><![CDATA[Life sciences]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B18">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[SARS-CoV-2 RNA dependent RNA polymerase (RdRp) targeting: An in silico perspective]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Elfiky]]></surname>
<given-names><![CDATA[A. A.]]></given-names>
</name>
</person-group>
<source><![CDATA[Journal of Biomolecular Structure and Dynamics]]></source>
<year>2020</year>
<page-range>1-9</page-range></nlm-citation>
</ref>
<ref id="B19">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Inhibitors of SARS-CoV-2 Main Protease from a Library of Marine Natural Products: A Virtual Screening and Molecular Modeling Study]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Gentile]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Patamia]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
<name>
<surname><![CDATA[Scala]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Sciortino]]></surname>
<given-names><![CDATA[M.T.]]></given-names>
</name>
<name>
<surname><![CDATA[Piperno]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Rescifina]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
</person-group>
<source><![CDATA[Preprints]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B20">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[A knowledge-based approach in designing combinatorial or medicinal chemistry libraries for drug discovery. 1. A qualitative and quantitative characterization of known drug databases]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Ghose]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Viswanadhan]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
<name>
<surname><![CDATA[Wendoloski]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Comb. Chem.]]></source>
<year>1999</year>
<volume>1</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>55-68</page-range></nlm-citation>
</ref>
<ref id="B21">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Theoretical Molecular Docking Study of the Structural Disruption of the Viral 3CL-Protease of COVID19 Induced by Binding of Capsaicin, Piperine and Curcumin Part 1: A Comparative Study with Chloroquine and Hydrochloroquine Two Antimalaric Drugs]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Gonzalez-Paz]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Lossada]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Moncayo]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Romero]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Paz]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Vera-Villalobos]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Pérez]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[San-Blas]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Alvarado]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
</person-group>
<source><![CDATA[Preprint]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B22">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[The antiviral compound remdesivir potently inhibits RNA-dependent RNA polymerase from Middle East respiratory syndrome coronavirus]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Gordon]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Tchesnokov]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Feng]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Porter]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Götte]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<source><![CDATA[Journal of Biological Chemistry]]></source>
<year>2020</year>
<volume>295</volume>
<numero>15</numero>
<issue>15</issue>
<page-range>4773-9</page-range></nlm-citation>
</ref>
<ref id="B23">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Compassionate use of remdesivir for patients with severe Covid-19]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Grein]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Ohmagari]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
<name>
<surname><![CDATA[Shin]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Diaz]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Asperges]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Castagna]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Feldt]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Green]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Green]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Lescure]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Nicastri]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Oda]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Yo]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Quiros-Roldan]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Studemeister]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Redinski]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Ahmed]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Bernett]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Chelliah]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Chen]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Chihara]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Cohen]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Cunningham]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[D&#8217;Arminio]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Ismail]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Kato]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Lapadula]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[L&#8217;Her]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Maeno]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Majumder]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Massari]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Mora-Rillo]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Mutoh]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Nguyen]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Verweij]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Zoufaly]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Osinusi]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[DeZure]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Zhao]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Zhong]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Chokkalingam]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Elboudwarej]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Telep]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Timbs]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Henne]]></surname>
<given-names><![CDATA[I.]]></given-names>
</name>
<name>
<surname><![CDATA[Sellers]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Cao]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Tan]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Winterbourne]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Desai]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Mera]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Gaggar]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Myers]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Brainard]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Childs]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Flanigan]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
</person-group>
<source><![CDATA[New England Journal of Medicine]]></source>
<year>2020</year>
<page-range>1-10</page-range></nlm-citation>
</ref>
<ref id="B24">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Remdesivir in the treatment of Coronavirus Disease 2019 (COVID-19): A simplified summary]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Hendaus]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<source><![CDATA[Journal of Biomolecular Structure and Dynamics]]></source>
<year>2020</year>
<page-range>1-10</page-range></nlm-citation>
</ref>
<ref id="B25">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Advances and challenges in protein-ligand docking]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Huang]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Zou]]></surname>
<given-names><![CDATA[X.]]></given-names>
</name>
</person-group>
<source><![CDATA[International journal of molecular sciences]]></source>
<year>2010</year>
<volume>11</volume>
<numero>8</numero>
<issue>8</issue>
<page-range>3016-34</page-range></nlm-citation>
</ref>
<ref id="B26">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[in silico Exploration of Molecular Mechanism and Potency Ranking of Clinically Oriented Drugs for Inhibiting SARS-CoV-2&#8217;s Main Protease]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Huynh]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Luan]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
</person-group>
<source><![CDATA[ChemRxiv]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B27">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Review of the clinical characteristics of coronavirus disease 2019 (COVID-19)]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Jiang]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Deng]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Zhang]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Cai]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Cheung]]></surname>
<given-names><![CDATA[C]]></given-names>
</name>
<name>
<surname><![CDATA[Xia]]></surname>
<given-names><![CDATA[Z.]]></given-names>
</name>
</person-group>
<source><![CDATA[Journal of General Internal Medicine]]></source>
<year>2020</year>
<volume>35</volume>
<numero>5</numero>
<issue>5</issue>
<page-range>1545-9</page-range></nlm-citation>
</ref>
<ref id="B28">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Initiation, extension, and termination of RNA synthesis by a paramyxovirus polymerase]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Jordan]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Liu]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Spiropoulou]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Symons]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Beigelman]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Deval]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<source><![CDATA[PLoS Pathogens]]></source>
<year>2018</year>
<volume>14</volume>
<numero>2</numero>
<issue>2</issue>
</nlm-citation>
</ref>
<ref id="B29">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Rationale Based Selection and Prioritization of Antiviral Drugs for COVID-19 Management]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Joshi]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Kulkarni]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Verma]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
</person-group>
<source><![CDATA[ChemRxiv]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B30">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Potential Inhibitor of COVID-19 Main Protease (Mpro) From Several Medicinal Plant Compounds by Molecular Docking Study]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Khaerunnisa]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Kurniawan]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Awaluddin]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Suhartati]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Soetjipto]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
</person-group>
<source><![CDATA[Preprints]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B31">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Designing of promiscuous inhibitors against pancreatic cancer cell lines]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Kumar]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Chaudhary]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Singla]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Gautam]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Raghava]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
</person-group>
<source><![CDATA[Scientific reports]]></source>
<year>2014</year>
<volume>4</volume>
</nlm-citation>
</ref>
<ref id="B32">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[CLC-Pred: a freely available web-service for in silico prediction of human cell line cytotoxicity for drug-like compounds]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Lagunin]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Dubovskaja]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
<name>
<surname><![CDATA[Rudik]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Pogodin]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Druzhilovskiy]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Gloriozova]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Filimonov]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Sastry]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Poroikov]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
</person-group>
<source><![CDATA[PLOS One]]></source>
<year>2018</year>
<volume>13</volume>
<numero>1</numero>
<issue>1</issue>
</nlm-citation>
</ref>
<ref id="B33">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Partition coefficients and their uses]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Leo]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Hansch]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Elkins]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
</person-group>
<source><![CDATA[Chem. Rev.]]></source>
<year>1971</year>
<volume>71</volume>
<numero>6</numero>
<issue>6</issue>
<page-range>525-616</page-range></nlm-citation>
</ref>
<ref id="B34">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Identification of Dietary Molecules as Therapeutic Agents to Combat SARS-COV-2 using Molecular Docking Studies]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Mohammad]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Moshin]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Zaw]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Tanveer]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Waseem]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
</person-group>
<source><![CDATA[Preprint]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B35">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Docking studies of chlorogenic acid against aldose redutcase by using molgro virtual docker software]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Naeem]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Hylands]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Barlow]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
</person-group>
<source><![CDATA[Journal of Applied Pharmaceutical Science]]></source>
<year>2013</year>
<volume>3</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>13-20</page-range></nlm-citation>
</ref>
<ref id="B36">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Software for molecular docking: a review]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Pagadala]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
<name>
<surname><![CDATA[Syed]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Tuszynski]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<source><![CDATA[Biophysical reviews]]></source>
<year>2017</year>
<volume>9</volume>
<numero>2</numero>
<issue>2</issue>
<page-range>91-102</page-range></nlm-citation>
</ref>
<ref id="B37">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[The SQM/COSMO filter: reliable native pose identification based on the quantum-mechanical description of protein-ligand interactions and implicit COSMO solvation]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Pecina]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Meier]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Fanfrlík]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Lep&#353;ík]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[&#344;ezá&#269;]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Hobza]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Baldauf]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
</person-group>
<source><![CDATA[Chemical communications]]></source>
<year>2016</year>
<volume>52</volume>
<numero>16</numero>
<issue>16</issue>
<page-range>3312-5</page-range></nlm-citation>
</ref>
<ref id="B38">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal PLANTS]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Qamar]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Alqahtani]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Alamri]]></surname>
<given-names><![CDATA[M]]></given-names>
</name>
<name>
<surname><![CDATA[Chen]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
</person-group>
<source><![CDATA[Preprints]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B39">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[An extensive survey of molecular docking tools and their applications using text mining and deep curation strategies]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Rawal]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Khurana]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
<name>
<surname><![CDATA[Sharma]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Verma]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Gupta]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Kubba]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Strych]]></surname>
<given-names><![CDATA[U.]]></given-names>
</name>
<name>
<surname><![CDATA[Hotez]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Bottazzi]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<source><![CDATA[Preprints]]></source>
<year>2019</year>
<volume>7</volume>
</nlm-citation>
</ref>
<ref id="B40">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Exploring the ethnomycological potential of Lentinus squarrosulus Mont. through GC-MS and chemoinformatics tools]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Reena Roy]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Kandagalla]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Krishnappa]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<source><![CDATA[Mycology]]></source>
<year>2020</year>
<volume>11</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>78-89</page-range></nlm-citation>
</ref>
<ref id="B41">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Virtual Screening based prediction of potential drugs for COVID-19]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Sekhar]]></surname>
<given-names><![CDATA[T.]]></given-names>
</name>
</person-group>
<source><![CDATA[Preprints]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B42">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Eucalyptol (1,8 cineole) from Eucalyptus Essential Oil a Potential Inhibitor of COVID 19 Corona Virus Infection by Molecular Docking Studies]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Sharma]]></surname>
<given-names><![CDATA[A.D.]]></given-names>
</name>
<name>
<surname><![CDATA[Kaur]]></surname>
<given-names><![CDATA[I.]]></given-names>
</name>
</person-group>
<source><![CDATA[Preprints]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B43">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Discovery and synthesis of a phosphoramidate prodrug of a pyrrolo [2,1-f][triazin-4-amino] adenine C-nucleoside (GS-5734) for the treatment of Ebola and emerging viruses]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Siegel]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Hui]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Doerffler]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Clarke]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Chun]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Zhang]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Neville]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Carra]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Lew]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
<name>
<surname><![CDATA[Ross]]></surname>
<given-names><![CDATA[B.]]></given-names>
</name>
<name>
<surname><![CDATA[Wang]]></surname>
<given-names><![CDATA[Q.]]></given-names>
</name>
<name>
<surname><![CDATA[Wolfe]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Jordan]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Soloveva]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
<name>
<surname><![CDATA[Knox]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Perry]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Perron]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Stray]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Barauskas]]></surname>
<given-names><![CDATA[O.]]></given-names>
</name>
<name>
<surname><![CDATA[Mackman]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
</person-group>
<source><![CDATA[Journal of Medicinal Chemistry]]></source>
<year>2017</year>
<volume>60</volume>
<numero>5</numero>
<issue>5</issue>
<page-range>1648-61</page-range></nlm-citation>
</ref>
<ref id="B44">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Prediction of Potential 3CLpro-Targeting Anti-SARS-CoV-2 Compounds from Chinese Medicine]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Sun]]></surname>
<given-names><![CDATA[N.]]></given-names>
</name>
<name>
<surname><![CDATA[Wong]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
<name>
<surname><![CDATA[Guo]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<source><![CDATA[Preprints]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B45">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Phytochemistry, ethnopharmacology, pharmacokinetics and toxicology of Cnidium monnieri (L.) Cusson]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Sun]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Yang]]></surname>
<given-names><![CDATA[A. W.]]></given-names>
</name>
<name>
<surname><![CDATA[Lenon]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
</person-group>
<source><![CDATA[International Journal of Molecular Sciences]]></source>
<year>2020</year>
<volume>21</volume>
<numero>3</numero>
<issue>3</issue>
<page-range>1006</page-range></nlm-citation>
</ref>
<ref id="B46">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Identification of the dietary supplement capsaicin as an inhibitor of Lassa virus entry]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Tang]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Zhang]]></surname>
<given-names><![CDATA[X.]]></given-names>
</name>
<name>
<surname><![CDATA[Guo]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
</person-group>
<source><![CDATA[Acta Pharmaceutica Sinica B]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B47">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Mechanism of inhibition of Ebola virus RNA-dependent RNA polymerase by remdesivir]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Tchesnokov]]></surname>
<given-names><![CDATA[E.]]></given-names>
</name>
<name>
<surname><![CDATA[Feng]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Porter]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Gotte]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<source><![CDATA[Viruses]]></source>
<year>2019</year>
<volume>11</volume>
<numero>4</numero>
<issue>4</issue>
<page-range>326</page-range></nlm-citation>
</ref>
<ref id="B48">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[MolDock: a new technique for high-accuracy molecular docking]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Thomsen]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Christensen]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
</person-group>
<source><![CDATA[Journal of Medicinal Chemistry]]></source>
<year>2006</year>
<volume>49</volume>
<numero>11</numero>
<issue>11</issue>
<page-range>3315-21</page-range></nlm-citation>
</ref>
<ref id="B49">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Virtual screening and pharmacophore design for a novel theoretical inhibitor of macrophage stimulating factor as a metastatic agent]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Torktaz]]></surname>
<given-names><![CDATA[I.]]></given-names>
</name>
<name>
<surname><![CDATA[Mohamadhashem]]></surname>
<given-names><![CDATA[F.]]></given-names>
</name>
<name>
<surname><![CDATA[Esmaeili]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Behjati]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Sharifzadeh]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
</person-group>
<source><![CDATA[BioImpacts: BI]]></source>
<year>2013</year>
<volume>3</volume>
<numero>3</numero>
<issue>3</issue>
<page-range>141-4</page-range></nlm-citation>
</ref>
<ref id="B50">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Natural compounds as potential inhibitors of novel coronavirus (COVID-19) main protease: An in silico study]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Tripathi]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
<name>
<surname><![CDATA[Mishra]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Pathak]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
</person-group>
<source><![CDATA[Preprint]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B51">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Searching inhibitors for three important proteins of COVID-19 through molecular docking studies]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Vardhan]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Sahoo]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
</person-group>
<source><![CDATA[arXiv Preprint]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B52">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Molecular docking approach of potent natural inhibitors against 3D4Z, 4TRO and 5ACS receptors for anti-tubercular activity]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Velraj]]></surname>
<given-names><![CDATA[M.]]></given-names>
</name>
<name>
<surname><![CDATA[Chand]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
</person-group>
<source><![CDATA[International Journal of Research in Pharmaceutical Sciences]]></source>
<year>2019</year>
<volume>10</volume>
<numero>1</numero>
<issue>1</issue>
<page-range>303-12</page-range></nlm-citation>
</ref>
<ref id="B53">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Remdesivir in adults with severe COVID-19: a randomised, double-blind, placebo-controlled, multicentre trial]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Wang]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Zhang]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
<name>
<surname><![CDATA[Du]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Du]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Zhao]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Jin]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Fu]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Gao]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Cheng]]></surname>
<given-names><![CDATA[Z.]]></given-names>
</name>
<name>
<surname><![CDATA[Lu]]></surname>
<given-names><![CDATA[Q.]]></given-names>
</name>
<name>
<surname><![CDATA[Hu]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Luo]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<name>
<surname><![CDATA[Wang]]></surname>
<given-names><![CDATA[K.]]></given-names>
</name>
<name>
<surname><![CDATA[Lu]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Li]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Wang]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Ruan]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<name>
<surname><![CDATA[Yang]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Wang]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
</person-group>
<source><![CDATA[The Lancet]]></source>
<year>2020</year>
<volume>395</volume>
<numero>10236</numero>
<issue>10236</issue>
<page-range>1569-78</page-range></nlm-citation>
</ref>
<ref id="B54">
<nlm-citation citation-type="">
<collab>World Health Organization (WHO)</collab>
<source><![CDATA[]]></source>
<year>2020</year>
<page-range>112</page-range></nlm-citation>
</ref>
<ref id="B55">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Evolution of the novel coronavirus from the ongoing Wuhan outbreak and modeling of its spike protein for risk of human transmission]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Xu]]></surname>
<given-names><![CDATA[X.]]></given-names>
</name>
<name>
<surname><![CDATA[Chen]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
<name>
<surname><![CDATA[Wang]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Feng]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Zhou]]></surname>
<given-names><![CDATA[H.]]></given-names>
</name>
<name>
<surname><![CDATA[Li]]></surname>
<given-names><![CDATA[X.]]></given-names>
</name>
<name>
<surname><![CDATA[Hao]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
</person-group>
<source><![CDATA[Sci. China Life Sci.]]></source>
<year>2020</year>
<volume>63</volume>
<numero>3</numero>
<issue>3</issue>
<page-range>457-60</page-range></nlm-citation>
</ref>
<ref id="B56">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Comparing sixteen scoring functions for predicting biological activities of ligands for protein targets]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Xu]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
<name>
<surname><![CDATA[Lucke]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Fairlie]]></surname>
<given-names><![CDATA[D.]]></given-names>
</name>
</person-group>
<source><![CDATA[Journal of Molecular Graphics and Modelling]]></source>
<year>2015</year>
<volume>57</volume>
<page-range>76-88</page-range></nlm-citation>
</ref>
<ref id="B57">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Computational screening of antagonist against the SARS-CoV-2 (COVID-19) coronavirus by molecular docking]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Yu]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Chen]]></surname>
<given-names><![CDATA[L.]]></given-names>
</name>
<name>
<surname><![CDATA[Lan]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Shen]]></surname>
<given-names><![CDATA[R.]]></given-names>
</name>
<name>
<surname><![CDATA[Li]]></surname>
<given-names><![CDATA[P.]]></given-names>
</name>
</person-group>
<source><![CDATA[International Journal of Antimicrobial Agents]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B58">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Fast Identification of Possible Drug Treatment of Coronavirus Disease-19 (COVID-19) through Computational Drug Repurposing Study]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Wang]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
</person-group>
<source><![CDATA[Journal of Chemical Information and Modeling]]></source>
<year>2020</year>
<volume>60</volume>
<numero>6</numero>
<issue>6</issue>
<page-range>3277-86</page-range></nlm-citation>
</ref>
<ref id="B59">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[Discovery of anti-SARS-CoV-2 agents from commercially available flavor via docking screening]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Zhang]]></surname>
<given-names><![CDATA[J.]]></given-names>
</name>
<name>
<surname><![CDATA[Shen]]></surname>
<given-names><![CDATA[X.]]></given-names>
</name>
<name>
<surname><![CDATA[Yan]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
<name>
<surname><![CDATA[Yan]]></surname>
<given-names><![CDATA[W.]]></given-names>
</name>
<name>
<surname><![CDATA[Cheng]]></surname>
<given-names><![CDATA[Y.]]></given-names>
</name>
</person-group>
<source><![CDATA[Preprints]]></source>
<year>2020</year>
</nlm-citation>
</ref>
<ref id="B60">
<nlm-citation citation-type="journal">
<article-title xml:lang=""><![CDATA[SwissSimilarity: A Web Tool for Low to Ultra High Throughput Ligand-Based Virtual Screening]]></article-title>
<person-group person-group-type="author">
<name>
<surname><![CDATA[Zoete]]></surname>
<given-names><![CDATA[V.]]></given-names>
</name>
<name>
<surname><![CDATA[Daina]]></surname>
<given-names><![CDATA[A.]]></given-names>
</name>
<name>
<surname><![CDATA[Bovigny]]></surname>
<given-names><![CDATA[C.]]></given-names>
</name>
<name>
<surname><![CDATA[Michielin]]></surname>
<given-names><![CDATA[O.]]></given-names>
</name>
</person-group>
<source><![CDATA[J. Chem. Inf. Model.]]></source>
<year>2016</year>
<volume>56</volume>
<numero>8</numero>
<issue>8</issue>
<page-range>1399-404</page-range></nlm-citation>
</ref>
</ref-list>
</back>
</article>
