Molybdenum Carbonyl Complexes with Benzimidazole Derivatives Against SARS-CoV-2 by Molecular Docking and DFT/TDDFT Methods

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dc.authoridÜstün, Elvan/0000-0002-0587-7261
dc.authorwosidÜstün, Elvan/HJB-1157-2022
dc.contributor.authorUstun, Elvan
dc.contributor.authorDusunceli, Serpil Demir
dc.contributor.authorCoskun, Feyzullah
dc.contributor.authorOzdemir, Ismail
dc.date.accessioned2024-08-04T21:00:01Z
dc.date.available2024-08-04T21:00:01Z
dc.date.issued2021
dc.departmentİnönü Üniversitesien_US
dc.description.abstractBenzimidazole derivative molecules attract attention of scientists due to their bioactivities. The dramatic changes in recorded activities according to the type and position of the substituents motivate synthesis and analysis of new molecules. Commercial benzimidazole-based molecules have been used in therapeutic procedures. It is known that the activities of metal complexes with benzimidazole derivative ligands have different activities when compared to the benzimidazole main structure. Nowadays, one of the most important health problems is COVID-19, which caused the pandemic that we are still experiencing. Although vaccine studies are important to overcome acute problems, regarding the possible post-vaccination adverse effects, the need for new drugs against the virus is obvious. Considering the urgency and the limited facilities during the pandemic, preliminary in silico studies of candidate molecules are essential. In this study, {[bis-(N-benzylbenzimidazole)] tetracarbonylmolybdenum}, {[bis-(N-4-chlorobenzylbenzimidazole)] tetracarbonylmolybdenum} and {[bis-(N-4-methoxybenzylbenzimidazole)] tetracarbonylmolybdenum} were synthesized and characterized. The optimization and the structural analysis of these molecules were performed by DFT/TDDFT methods. The molecules were docked into SARS coronavirus main peptidase (PDB ID: 2gtb), COVID-19 main protease in complex with Z219104216 (PDB ID: 5r82), COVID-19 main protease in complex with an inhibitor N3 (PDB ID: 6lu7) and Papain-like protease of SARS-CoV-2 (PDB ID: 6w9c) crystal structures for evaluation of their anti-viral activity. Molybdenum carbonyl complexes containing benzimidazole derivative ligands have been synthesized, characterized, and analyzed structurally by DFT/TDDFT methods. Antiviral activities of the complexes were analyzed by molecular docking methods against some important Coronavirus targets in parallel with the pandemic period we are living in. Inhibitory potency of the complexes toward COVID-19 targeted is compared to some well-known commercial antivirals.en_US
dc.description.sponsorshipScientific and Technological Research Council of Turkey [112T320]en_US
dc.description.sponsorshipThis work was supported by the Scientific and Technological Research Council of Turkey (Project No: 112T320).en_US
dc.identifier.doi10.1142/S2737416521500502
dc.identifier.endpage827en_US
dc.identifier.issn2737-4165
dc.identifier.issn2737-4173
dc.identifier.issue8en_US
dc.identifier.startpage815en_US
dc.identifier.urihttps://doi.org/10.1142/S2737416521500502
dc.identifier.urihttps://hdl.handle.net/11616/103713
dc.identifier.volume20en_US
dc.identifier.wosWOS:000730603300004en_US
dc.identifier.wosqualityN/Aen_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.language.isoenen_US
dc.publisherWorld Scientific Publ Co Pte Ltden_US
dc.relation.ispartofJournal of Computational Biophysics and Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectBenzimidazoleen_US
dc.subjectmolybdenum carbonyl complexesen_US
dc.subjectCOVID-19en_US
dc.subjectDFTen_US
dc.subjectTDDFTen_US
dc.subjectmolecular dockingen_US
dc.titleMolybdenum Carbonyl Complexes with Benzimidazole Derivatives Against SARS-CoV-2 by Molecular Docking and DFT/TDDFT Methodsen_US
dc.typeArticleen_US

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