Instruction of molecular structure similarity and scaffolds of drugs under investigation in ebola virus treatment by atom-pair and graph network: A combination of favipiravir and molnupiravir

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dc.authorid0000-0001-7538-262Xen_US
dc.authorid0000-0002-8470-4579en_US
dc.contributor.authorGider, Veysel
dc.contributor.authorBudak, Cafer
dc.date.accessioned2024-03-19T13:04:33Z
dc.date.available2024-03-19T13:04:33Z
dc.date.issued2022en_US
dc.departmentDicle Üniversitesi, Mühendislik Fakültesi, Elektrik Elektronik Mühendisliği Bölümüen_US
dc.description.abstractThe virus that causes Ebola is fatal. Although many researchers have attempted to contain this deadly infection, the fatality rate remains high. The atom-pair fingerprint technique was used to compare drugs suggested for the treatment of Ebola or those that are currently being tested in clinical settings. Subsequently, using scaffold network graph (SNG) methods, the molecular and structural scaffolds of the drugs chosen based on these similar results were created, and the drug structures were examined. Public databases (PubChem and DrugBank) and literature regarding Ebola treatment were used in the analysis. Graphical representations of the molecular architecture and core structures of the drugs with the highest similarity to Food and Drug Administration (FDA)-approved drugs were produced using the SNG method. The combination of molnupiravir, the first licensed oral medication candidate for COVID-19, and favipiravir, employed in other viral outbreaks, should be further researched for treating Ebola, as observed in our study. We also believe that chemists will benefit from understanding the core structure(s) of medication molecules effective against the Ebola virus, their inhibitors, and the chemical structure similarities of existing pharmaceuticals utilized to build alternative drugs or drug combinations.en_US
dc.identifier.citationGider, V. ve Budak, C. (2022). Instruction of molecular structure similarity and scaffolds of drugs under investigation in ebola virus treatment by atom-pair and graph network: A combination of favipiravir and molnupiravir. Computational Biology and Chemistry, 101, 1-11.en_US
dc.identifier.doi10.1016/j.compbiolchem.2022.107778
dc.identifier.endpage11en_US
dc.identifier.issn1476-9271
dc.identifier.pmid36279832
dc.identifier.scopus2-s2.0-85140305642
dc.identifier.scopusqualityQ1
dc.identifier.startpage1en_US
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S147692712200158X?via%3Dihub
dc.identifier.urihttps://hdl.handle.net/11468/13644
dc.identifier.volume101en_US
dc.identifier.wosWOS:000878189200001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.institutionauthorGider, Veysel
dc.institutionauthorBudak, Cafer
dc.language.isoenen_US
dc.publisherElsevier Ltden_US
dc.relation.ispartofComputational Biology and Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAtom pairen_US
dc.subjectDrug repurposingen_US
dc.subjectDrug similarityen_US
dc.subjectFavipiraviren_US
dc.subjectGraphen_US
dc.subjectMolnupiraviren_US
dc.subjectScaffolden_US
dc.titleInstruction of molecular structure similarity and scaffolds of drugs under investigation in ebola virus treatment by atom-pair and graph network: A combination of favipiravir and molnupiraviren_US
dc.titleInstruction of molecular structure similarity and scaffolds of drugs under investigation in ebola virus treatment by atom-pair and graph network: A combination of favipiravir and molnupiravir
dc.typeArticleen_US

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