Molecular docking identification for the efficacy of some zinc complexes with chloroquine and hydroxychloroquine against main protease of COVID-19.
Identifieur interne : 000332 ( Main/Exploration ); précédent : 000331; suivant : 000333Molecular docking identification for the efficacy of some zinc complexes with chloroquine and hydroxychloroquine against main protease of COVID-19.
Auteurs : R K Hussein [Arabie saoudite] ; H M Elkhair [Arabie saoudite, Soudan]Source :
- Journal of molecular structure [ 0022-2860 ] ; 2021.
Abstract
Vast amount of research has been recently conducted to discover drugs for efficacious treatment of corona virus disease 2019 (COVID-19). The ambiguity about using Chloroquine/ Hydroxychloroquine to treat this illness was a springboard towards new methods for improving the adequacy of these drugs. The effective treatment of COVID-19 using Zinc complexes as add-on to Chloroquine/ Hydroxychloroquine has received major attention in this context. The current studies have shed a light on molecular docking and molecular dynamics methodologies as powerful techniques in establishing therapeutic strategies to combat COVID-19 pandemic. We are proposing some zinc compounds coordination to Chloroquine/ Hydroxychloroquine in order to enhance their activity. The molecular docking calculations showed that Zn(QC)Cl2(H2O) has the least binding energy -7.70 Kcal /mol then Zn(HQC)Cl2(H2O) -7.54 Kcal /mol. The recorded hydrogen bonds were recognized in the strongest range of H Bond category distances. Identification of binding site interactions revealed that the interaction of Zn(QC)Cl2(H2O)with the protease of COVID-19 results in three hydrogen bonds, while Zn(HQC)Cl2(H2O) exhibited a strong binding to the main protease receptor by forming eight hydrogen bonds. The dynamic behavior of the proposed complexes was revealed by molecular dynamics simulations. The outcomes obtained from Molecular dynamics calculations approved the stability of Mpro-Zn(CQ/HCQ)Cl2H2O systems. These findings recommend Zn (CQ) Cl2H2O and Zn (HCQ) Cl2H2O as potential inhibitors for COVID-19 Mpro.
DOI: 10.1016/j.molstruc.2021.129979
PubMed: 33518801
PubMed Central: PMC7830318
Affiliations:
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Box 90950, Riyadh 11623, Saudi Arabia.</nlm:affiliation><country xml:lang="fr">Arabie saoudite</country><wicri:regionArea>Imam Mohammad Ibn Saud Islamic University (IMSIU), College of Science, Physics department, P.O. Box 90950, Riyadh 11623</wicri:regionArea><wicri:noRegion>Riyadh 11623</wicri:noRegion></affiliation></author><author><name sortKey="Elkhair, H M" sort="Elkhair, H M" uniqKey="Elkhair H" first="H M" last="Elkhair">H M Elkhair</name><affiliation wicri:level="1"><nlm:affiliation>Imam Mohammad Ibn Saud Islamic University (IMSIU), College of Science, Physics department, P.O. Box 90950, Riyadh 11623, Saudi Arabia.</nlm:affiliation><country xml:lang="fr">Arabie saoudite</country><wicri:regionArea>Imam Mohammad Ibn Saud Islamic University (IMSIU), College of Science, Physics department, P.O. Box 90950, Riyadh 11623</wicri:regionArea><wicri:noRegion>Riyadh 11623</wicri:noRegion></affiliation><affiliation wicri:level="1"><nlm:affiliation>Department of Physics, Al Neelain University, P. O. Box 12702, Khartoum 11121, Sudan.</nlm:affiliation><country xml:lang="fr">Soudan</country><wicri:regionArea>Department of Physics, Al Neelain University, P. O. Box 12702, Khartoum 11121</wicri:regionArea><wicri:noRegion>Khartoum 11121</wicri:noRegion></affiliation></author></analytic><series><title level="j">Journal of molecular structure</title><idno type="ISSN">0022-2860</idno><imprint><date when="2021" type="published">2021</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Vast amount of research has been recently conducted to discover drugs for efficacious treatment of corona virus disease 2019 (COVID-19). The ambiguity about using Chloroquine/ Hydroxychloroquine to treat this illness was a springboard towards new methods for improving the adequacy of these drugs. The effective treatment of COVID-19 using Zinc complexes as add-on to Chloroquine/ Hydroxychloroquine has received major attention in this context. The current studies have shed a light on molecular docking and molecular dynamics methodologies as powerful techniques in establishing therapeutic strategies to combat COVID-19 pandemic. We are proposing some zinc compounds coordination to Chloroquine/ Hydroxychloroquine in order to enhance their activity. The molecular docking calculations showed that Zn(QC)Cl2(H2O) has the least binding energy -7.70 Kcal /mol then Zn(HQC)Cl2(H2O) -7.54 Kcal /mol. The recorded hydrogen bonds were recognized in the strongest range of H Bond category distances. Identification of binding site interactions revealed that the interaction of Zn(QC)Cl2(H2O)with the protease of COVID-19 results in three hydrogen bonds, while Zn(HQC)Cl2(H2O) exhibited a strong binding to the main protease receptor by forming eight hydrogen bonds. The dynamic behavior of the proposed complexes was revealed by molecular dynamics simulations. The outcomes obtained from Molecular dynamics calculations approved the stability of Mpro-Zn(CQ/HCQ)Cl2H2O systems. These findings recommend Zn (CQ) Cl2H2O and Zn (HCQ) Cl2H2O as potential inhibitors for COVID-19 Mpro.</div></front></TEI><pubmed><MedlineCitation Status="PubMed-not-MEDLINE" Owner="NLM"><PMID Version="1">33518801</PMID><DateRevised><Year>2021</Year><Month>02</Month><Day>23</Day></DateRevised><Article PubModel="Print-Electronic"><Journal><ISSN IssnType="Print">0022-2860</ISSN><JournalIssue CitedMedium="Print"><Volume>1231</Volume><PubDate><Year>2021</Year><Month>May</Month><Day>05</Day></PubDate></JournalIssue><Title>Journal of molecular structure</Title><ISOAbbreviation>J Mol Struct</ISOAbbreviation></Journal><ArticleTitle>Molecular docking identification for the efficacy of some zinc complexes with chloroquine and hydroxychloroquine against main protease of COVID-19.</ArticleTitle><Pagination><MedlinePgn>129979</MedlinePgn></Pagination><ELocationID EIdType="doi" ValidYN="Y">10.1016/j.molstruc.2021.129979</ELocationID><Abstract><AbstractText>Vast amount of research has been recently conducted to discover drugs for efficacious treatment of corona virus disease 2019 (COVID-19). The ambiguity about using Chloroquine/ Hydroxychloroquine to treat this illness was a springboard towards new methods for improving the adequacy of these drugs. The effective treatment of COVID-19 using Zinc complexes as add-on to Chloroquine/ Hydroxychloroquine has received major attention in this context. The current studies have shed a light on molecular docking and molecular dynamics methodologies as powerful techniques in establishing therapeutic strategies to combat COVID-19 pandemic. We are proposing some zinc compounds coordination to Chloroquine/ Hydroxychloroquine in order to enhance their activity. The molecular docking calculations showed that Zn(QC)Cl2(H2O) has the least binding energy -7.70 Kcal /mol then Zn(HQC)Cl2(H2O) -7.54 Kcal /mol. The recorded hydrogen bonds were recognized in the strongest range of H Bond category distances. Identification of binding site interactions revealed that the interaction of Zn(QC)Cl2(H2O)with the protease of COVID-19 results in three hydrogen bonds, while Zn(HQC)Cl2(H2O) exhibited a strong binding to the main protease receptor by forming eight hydrogen bonds. The dynamic behavior of the proposed complexes was revealed by molecular dynamics simulations. The outcomes obtained from Molecular dynamics calculations approved the stability of Mpro-Zn(CQ/HCQ)Cl2H2O systems. These findings recommend Zn (CQ) Cl2H2O and Zn (HCQ) Cl2H2O as potential inhibitors for COVID-19 Mpro.</AbstractText><CopyrightInformation>© 2021 Elsevier B.V. All rights reserved.</CopyrightInformation></Abstract><AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Hussein</LastName><ForeName>R K</ForeName><Initials>RK</Initials><AffiliationInfo><Affiliation>Imam Mohammad Ibn Saud Islamic University (IMSIU), College of Science, Physics department, P.O. Box 90950, Riyadh 11623, Saudi Arabia.</Affiliation></AffiliationInfo></Author><Author ValidYN="Y"><LastName>Elkhair</LastName><ForeName>H M</ForeName><Initials>HM</Initials><AffiliationInfo><Affiliation>Imam Mohammad Ibn Saud Islamic University (IMSIU), College of Science, Physics department, P.O. Box 90950, Riyadh 11623, Saudi Arabia.</Affiliation></AffiliationInfo><AffiliationInfo><Affiliation>Department of Physics, Al Neelain University, P. O. Box 12702, Khartoum 11121, Sudan.</Affiliation></AffiliationInfo></Author></AuthorList><Language>eng</Language><PublicationTypeList><PublicationType UI="D016428">Journal Article</PublicationType></PublicationTypeList><ArticleDate DateType="Electronic"><Year>2021</Year><Month>01</Month><Day>25</Day></ArticleDate></Article><MedlineJournalInfo><Country>Netherlands</Country><MedlineTA>J Mol Struct</MedlineTA><NlmUniqueID>0141747</NlmUniqueID><ISSNLinking>0022-2860</ISSNLinking></MedlineJournalInfo><KeywordList Owner="NOTNLM"><Keyword MajorTopicYN="N">COVID-19</Keyword><Keyword MajorTopicYN="N">Chloroquine</Keyword><Keyword MajorTopicYN="N">Hydroxychloroquine</Keyword><Keyword MajorTopicYN="N">Molecular dynamics</Keyword><Keyword MajorTopicYN="N">Zinc complexes: molecular docking</Keyword></KeywordList><CoiStatement>I have no conflicts of interest to disclose.</CoiStatement></MedlineCitation><PubmedData><History><PubMedPubDate PubStatus="received"><Year>2020</Year><Month>07</Month><Day>31</Day></PubMedPubDate><PubMedPubDate PubStatus="revised"><Year>2021</Year><Month>01</Month><Day>18</Day></PubMedPubDate><PubMedPubDate PubStatus="accepted"><Year>2021</Year><Month>01</Month><Day>19</Day></PubMedPubDate><PubMedPubDate PubStatus="pubmed"><Year>2021</Year><Month>2</Month><Day>2</Day><Hour>6</Hour><Minute>0</Minute></PubMedPubDate><PubMedPubDate PubStatus="medline"><Year>2021</Year><Month>2</Month><Day>2</Day><Hour>6</Hour><Minute>1</Minute></PubMedPubDate><PubMedPubDate PubStatus="entrez"><Year>2021</Year><Month>2</Month><Day>1</Day><Hour>5</Hour><Minute>51</Minute></PubMedPubDate></History><PublicationStatus>ppublish</PublicationStatus><ArticleIdList><ArticleId IdType="pubmed">33518801</ArticleId><ArticleId IdType="doi">10.1016/j.molstruc.2021.129979</ArticleId><ArticleId IdType="pii">S0022-2860(21)00110-1</ArticleId><ArticleId IdType="pmc">PMC7830318</ArticleId></ArticleIdList><pmc-dir>pmcsd</pmc-dir>
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