Synthesis, characterization, and in silico analysis against SARS CoV-2 of novel benzimidazolium salts

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dc.contributor.authorUstun, Elvan
dc.contributor.authorSahin, Neslihan
dc.date.accessioned2024-10-26T18:05:51Z
dc.date.available2024-10-26T18:05:51Z
dc.date.issued2021
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractIn acute conditions, vaccines are very important, although they provide antibodies for fighting against COVID19 for a certain period. It is necessary to produce an anti-viral agent for a usual healing process against SARS CoV-2 which is responsible the pandemic we are living in. Many drugs with benzimidazole main scaffold are still used in a wide variety of treatment procedures. In this case, substituted benzimidazole structures could be good candidates for fighting against COVID-19. Theoretical calculation methods could be a key tool for overcome the difficulties of individual analyzing of each new structure. In this study, new benzimidazole structures were synthesized and characterized for in silico evaluation as anti-viral agent. The molecules were optimized and analyzed for reactivity with Koopmans Theorem. Also, molecular docking simulations were performed for SARS coronavirus main peptidase (PDB ID: 2GTB), COVID-19 main protease (PDB ID: 5R82), and papain-like protease of SARS CoV-2 (PDB ID: 6W9C) crystals.
dc.identifier.doi10.2478/auoc-2021-0021
dc.identifier.endpage144
dc.identifier.issn1583-2430
dc.identifier.issn2286-038X
dc.identifier.issue2
dc.identifier.startpage137
dc.identifier.urihttps://doi.org/10.2478/auoc-2021-0021
dc.identifier.urihttps://hdl.handle.net/20.500.12418/29231
dc.identifier.volume32
dc.identifier.wosWOS:000738914300003
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.language.isoen
dc.publisherOvidius Univ Press
dc.relation.ispartofOvidius University Annals of Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectbenzimidazolium
dc.subjectmolecular docking
dc.subjectCOVID-19
dc.subjectglobal reactivity descriptors
dc.titleSynthesis, characterization, and in silico analysis against SARS CoV-2 of novel benzimidazolium salts
dc.typeArticle

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