Investigation of angucycline compounds as potential drug candidates against SARS Cov-2 main protease using docking and molecular dynamic approaches

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dc.authorid0000-0002-9048-5798en_US
dc.authorid0000-0001-9805-9745en_US
dc.contributor.authorAl-Bustany, Hazem Abbas
dc.contributor.authorErcan, Selami
dc.contributor.authorİnce, Ebru
dc.contributor.authorPirinççioğlu, Necmettin
dc.date.accessioned2021-05-28T09:00:37Z
dc.date.available2021-05-28T09:00:37Z
dc.date.issued2021en_US
dc.departmentDicle Üniversitesi, Fen Fakültesi, Biyoloji Bölümüen_US
dc.descriptionWOS:000638830300001
dc.descriptionPMID: 33837893
dc.description.abstractThe emerged Coronavirus disease (COVID-19) causes severe or even fatal respiratory tract infection, and to date there is no FDA-approved therapeutics or efective treatment available to efectively combat this viral infection. This urgent situation is an attractive research area in the feld of drug design and development. One of the most important targets of SARScoronavirus-2 (SARS Cov-2) is the main protease (3CLpro). Actinomycetes are important resources for drug discovery. The angucylines that are mainly produced by Streptomyces genus of actinomycetes exhibit a broad range of biological activities such as anticancer, antibacterial and antiviral. This study aims to investigate the binding afnity and molecular interactions of 157 available angucycline compounds with 3CLpro using docking and molecular dynamics simulations. MM-PBSA calculations showed that moromycin A has a better binding energy (−30.42 kcal mol−1) compared with other ligands (in a range of−18.66 to−22.89 kcal mol−1) including saquayamycin K4 (−21.27 kcal mol−1) except the co-crystallized ligand N3. However, in vitro and in vivo studies are essential to assess the efectiveness of angucycline compounds against coronavirus.en_US
dc.identifier.citationAl-Bustany, H.A., Ercan, S., İnce, E. ve Pirinççioğlu, N. (2021). Investigation of angucycline compounds as potential drug candidates against SARS Cov-2 main protease using docking and molecular dynamic approaches. Molecular Diversity, Early Access.en_US
dc.identifier.doi10.1007/s11030-021-10219-1
dc.identifier.issn1381-1991
dc.identifier.issn1573-501X
dc.identifier.pmid33837893
dc.identifier.scopus2-s2.0-85104241050
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://link.springer.com/content/pdf/10.1007/s11030-021-10219-1.pdf
dc.identifier.urihttps://hdl.handle.net/11468/6975
dc.identifier.volumeEarly Accessen_US
dc.identifier.wosWOS:000638830300001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.institutionauthorİnce, Ebru
dc.institutionauthorPirinççioğlu, Necmettin
dc.language.isoenen_US
dc.publisherSpringeren_US
dc.relation.ispartofMolecular Diversity
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectAngucycline compoundsen_US
dc.subjectCOVID-19en_US
dc.subjectMain proteaseen_US
dc.subject3CLproen_US
dc.subjectInhibitorsen_US
dc.subjectMolecular modellingen_US
dc.subjectDockingen_US
dc.subjectMolecular dynamics simulationen_US
dc.subjectMM-PBSAen_US
dc.titleInvestigation of angucycline compounds as potential drug candidates against SARS Cov-2 main protease using docking and molecular dynamic approachesen_US
dc.titleInvestigation of angucycline compounds as potential drug candidates against SARS Cov-2 main protease using docking and molecular dynamic approaches
dc.typeArticleen_US

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