Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus

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dc.contributor.authorRhyman, Lydia
dc.contributor.authorTursun, Mahir
dc.contributor.authorAbdallah, Hassan H.
dc.contributor.authorChoong, Yee Siew
dc.contributor.authorParlak, Cemal
dc.contributor.authorKharkar, Prashant
dc.contributor.authorRamasami, Ponnadurai
dc.date.accessioned2019-10-27T10:02:49Z
dc.date.available2019-10-27T10:02:49Z
dc.date.issued2018
dc.departmentEge Üniversitesien_US
dc.description.abstractDensity functional theory (DFT) method was used to compute the structural and vibrational parameters of favipiravir (T-705) in the gas phase. The functional used was B3LYP in conjuction with the 6-311++G(d,p) basis set. We also computed these parameters for unsubstituted T-705 and derivatives of T-705 by substituting fluorine by chlorine, bromine and the cyanide group. There is a good comparison between the computed and experimental parameters for T-705 and therefore, the predicted data should be reliable for the other compounds for which experimental data is not available. We extended our DFT study to include molecular docking involving the Ebola virus viral protein 35 (VP35). The docking results indicate that the T-705 and its chlorine and bromine analogues have comparable free energy of binding with VP35.en_US
dc.identifier.doi10.1515/psr-2017-0198
dc.identifier.issn2365-6581
dc.identifier.issn2365-659X
dc.identifier.issue9en_US
dc.identifier.urihttps://doi.org/10.1515/psr-2017-0198
dc.identifier.urihttps://hdl.handle.net/11454/30042
dc.identifier.volume3en_US
dc.identifier.wosWOS:000444739500006en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.language.isoenen_US
dc.publisherWalter De Gruyter Gmbhen_US
dc.relation.ispartofPhysical Sciences Reviewsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectDFTen_US
dc.subjectdockingen_US
dc.subjectT-705en_US
dc.subjectEbolaen_US
dc.subjectstructureen_US
dc.subjectspectroscopyen_US
dc.titleTheoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virusen_US
dc.typeArticleen_US

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