<?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>1870-249X</journal-id>
<journal-title><![CDATA[Journal of the Mexican Chemical Society]]></journal-title>
<abbrev-journal-title><![CDATA[J. Mex. Chem. Soc]]></abbrev-journal-title>
<issn>1870-249X</issn>
<publisher>
<publisher-name><![CDATA[Sociedad Química de México A.C.]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S1870-249X2022000300395</article-id>
<article-id pub-id-type="doi">10.29356/jmcs.v66i3.1683</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Docking Based Identification of Bioactive Diosmin as Potential Multi-Targeted Anti SARS-Cov-2 Agent]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Panigrahi]]></surname>
<given-names><![CDATA[Debadash]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Kumar Behera]]></surname>
<given-names><![CDATA[Basant]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Kumar Sahu]]></surname>
<given-names><![CDATA[Susanta]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,College of Pharmaceutical Sciences  ]]></institution>
<addr-line><![CDATA[Odisha ]]></addr-line>
<country>India</country>
</aff>
<aff id="Af2">
<institution><![CDATA[,Utkal University  ]]></institution>
<addr-line><![CDATA[Odisha ]]></addr-line>
<country>India</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>09</month>
<year>2022</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>09</month>
<year>2022</year>
</pub-date>
<volume>66</volume>
<numero>3</numero>
<fpage>395</fpage>
<lpage>409</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1870-249X2022000300395&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1870-249X2022000300395&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1870-249X2022000300395&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract The pandemic COVID-19, caused by the organism severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) belongs to the family Coronoviridae has become a serious global healthcare crisis. The biggest demand of the present time is to develop efficacious medication for the treatment of SARS-CoV-2. In the present study, we performed the interaction of 50 flavonoids selected from the Pubchem database, with five efficacious protein targets for SARS-CoV-2: main protease (Mpro), spike glycoprotein-receptor binding domain (SGp-RBD), RNA-dependent RNA polymerase (RdRp), angiotensin converting enzyme-2 (ACE-2) and non-structural protein15 (NSP15, an endonuclease). All the work involve in the present study was accomplished by using Maestro 12.4 (Schrodinger Suite) to obtain the docking scores and ADME-T study result of selected ligands with the five effective target proteins of SARS-CoV-2. Molecular docking-based results indicated that diosmin has the most favorable docking scores -10.16, -11.52, -9.75, -11.25 and -10.25 kcal/mol for the Mpro, SGp-RBD, ACE-2, RdRp and NSP-15 protein targets and had acceptable drug suitability as a therapeutic agent against COVID-19. The structure of this compound can be further useful to medicinal chemists, pharmacologists, and clinicians for efficiently discovering or developing effective drugs to cure COVID-19.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen La pandemia de COVID-19 causada por el coronavirus-2 (SARS-CoV-2), que pertenece a la familia Coronoviridae, se ha convertido en una seria crisis global de salud pública. Actualmente, la demanda más importante es desarrollar medicamentos efectivos para el tratamiento del SARS-CoV-2. En este estudio, se presenta la interacción de 50 flavonoides, seleccionados de la base de datos de PubChem, con cinco blancos proteícos eficaces para el SARS-CoV-2 a saber: la proteasa principal (Mpro), el dominio de unión receptor-glicoproteína espiga (SGp-RBD), la RNA polimersa dependiente de RNA (RdRp), la enzima 2 convertidora de angiotensina (ACE-2) y la proteína noestructural 15 (NSP15, una endonucleasa). Todo el trabajo reportado en el presente estudio se llevó a cabo utilizando Maestro 12.4 (Schrodinger Suite) para obtener los puntajes del acoplamiento molecular y el resultado del estudio de ADME-T de los ligantes seleccionados con las cinco proteínas blanco de SARS-CoV-2. Los resultados basados en el acoplamiento molecular indican que la diosmina tiene los puntajes de acoplamiento más favorables, a saber, -10.16, -11.52, -9.75, -11.25 y -10.25 kcal/mol para los blancos proteícos Mpro, SGp-RBD, ACE-2, RdRp y NSP-15, respectivamente, y es una droga aceptable como agente terapeútico contra el COVID-19. La estructura de este compuesto puede resultar de utilidad a químicos medicinales, farmacólogos, y médicos clínicos para el descubrimiento eficiente o el desarrollo efectivo de drogas que curen el COVID-19.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Diosmin]]></kwd>
<kwd lng="en"><![CDATA[flavonoid]]></kwd>
<kwd lng="en"><![CDATA[molecular docking]]></kwd>
<kwd lng="en"><![CDATA[ADMET]]></kwd>
<kwd lng="en"><![CDATA[SARS- CoV-2]]></kwd>
<kwd lng="es"><![CDATA[Diosmina]]></kwd>
<kwd lng="es"><![CDATA[flavonoide]]></kwd>
<kwd lng="es"><![CDATA[acoplamiento molecular]]></kwd>
<kwd lng="es"><![CDATA[ADME-T]]></kwd>
<kwd lng="es"><![CDATA[SARS- CoV-2]]></kwd>
</kwd-group>
</article-meta>
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