Synthesis, DFT Calculations, In Silico Studies, and Antimicrobial Evaluation of Benzimidazole-Thiadiazole Derivatives

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dc.authoridcelik, ismail/0000-0002-8146-1663
dc.contributor.authorIsik, Aysen
dc.contributor.authorAcar Cevik, Ulviye
dc.contributor.authorKarayel, Arzu
dc.contributor.authorAhmad, Iqrar
dc.contributor.authorPatel, Harun
dc.contributor.authorCelik, Ismail
dc.contributor.authorGul, Ulkuye Dudu
dc.date.accessioned2024-10-26T18:11:29Z
dc.date.available2024-10-26T18:11:29Z
dc.date.issued2024
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractIn this study, a series of new benzimidazole-thiadiazole hybrids were synthesized, and the synthesized compounds were screened for their antimicrobial activities against eight species of pathogenic bacteria and three fungal species. Azithromycin, voriconazole, and fluconazole were used as reference drugs in the mtt assay. Among them, compounds 5f and 5h showed potent antifungal activity against C. albicans with a MIC of 3.90 mu g/mL. Further, the results of the antimicrobial assay for compounds 5a, 5b, 5f, and 5h proved to be potent against E. faecalis (ATCC 2942) on the basis of an acceptable MIC value of 3.90 mu g/mL. The cytotoxic effects of compounds that are effective as a result of their antimicrobial activity on healthy mouse fibroblast cells (L929) were evaluated. According to HOMO-LUMO analysis, compound 5h (with the lower Delta E = 3.417 eV) is chemically more reactive than the other molecules, which is compatible with the highest antibacterial and antifungal activity results. A molecular docking study was performed to understand their binding modes within the sterol 14-alpha demethylase active site and to interpret their promising fungal inhibitory activities. Molecular dynamics (MD) simulations of the most potent compounds 5f and 5h were found to be quite stable in the active site of the 14-alpha demethylase (5TZ1) protein.
dc.identifier.doi10.1021/acsomega.4c00543
dc.identifier.endpage18479
dc.identifier.issn2470-1343
dc.identifier.issue16
dc.identifier.pmid38680334
dc.identifier.scopus2-s2.0-85190132249
dc.identifier.scopusqualityQ1
dc.identifier.startpage18469
dc.identifier.urihttps://doi.org/10.1021/acsomega.4c00543
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30679
dc.identifier.volume9
dc.identifier.wosWOS:001199634500001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherAmer Chemical Soc
dc.relation.ispartofAcs Omega
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.titleSynthesis, DFT Calculations, In Silico Studies, and Antimicrobial Evaluation of Benzimidazole-Thiadiazole Derivatives
dc.typeArticle

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