1H-Benzimidazole-5-carboxamidine derivatives: design, synthesis, molecular docking, DFT and antimicrobial studies

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dc.authoridcelik, ismail/0000-0002-8146-1663
dc.authoridCelik, Ismail/0000-0002-8146-1663
dc.authoridgoker, Hakan/0000-0002-9366-6949
dc.authorwosidcelik, ismail/AAX-3221-2020
dc.authorwosidCelik, Ismail/ABE-5813-2021
dc.authorwosidÖkten, Suzan/HJH-6316-2023
dc.authorwosidONURDAG, Fatma KAYNAK/T-2518-2017
dc.authorwosidOkten, Suzan/HGV-1334-2022
dc.authorwosidgoker, Hakan/V-4872-2017
dc.contributor.authorErol, Meryem
dc.contributor.authorCelik, Ismail
dc.contributor.authorTemiz-Arpaci, Ozlem
dc.contributor.authorGoker, Hakan
dc.contributor.authorKaynak-Onurdag, Fatma
dc.contributor.authorOkten, Suzan
dc.date.accessioned2024-06-12T11:17:43Z
dc.date.available2024-06-12T11:17:43Z
dc.date.issued2020
dc.departmentTrakya Üniversitesien_US
dc.description.abstractIn this study, 15 new N-(cyclohexyl)-2-substituted-1H-benzimidazole-5-carboxamidine derivatives that could be new antimicrobial agents were synthesized and their antimicrobial activities were determined using the microdilution method. Some of the derivatives showed significant efficacy against MRSA and VREF with an MIC value of 8 mu g mL(-1) compared to reference drugs. Molecular docking studies of the compounds against PBP4 and active and allosteric regions of PBP2a were performed and estimated ADME profiles were calculated. The nitrogens of the amidine group of M7, one of the most effective antimicrobial compounds compared to reference drugs, formed two separate hydrogen bonds with ASP275 (1.77 angstrom) and ASP295 (1.83 angstrom) in the allosteric region of PBP2a. Geometric optimization parameters, MEP analysis, and HUMO and LUMO quantum parameters of M7 were calculated using DFT/B3LYP theory and the 6-311G(d,p) basis set and the results are displayed.en_US
dc.description.sponsorshipScientific and Technological Research Council of Turkey (TUBITAK) Grant [315S333]en_US
dc.description.sponsorshipNMR, mass spectra, and elemental analysis of the compounds were performed by Ankara University Faculty of Pharmacy Central Laboratory and Erciyes University Technology and Research Center (TAUM). This work was supported by The Scientific and Technological Research Council of Turkey (TUBITAK) Grant [315S333].en_US
dc.identifier.doi10.1039/d0nj01899f
dc.identifier.endpage21317en_US
dc.identifier.issn1144-0546
dc.identifier.issn1369-9261
dc.identifier.issue48en_US
dc.identifier.scopus2-s2.0-85098273654en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage21309en_US
dc.identifier.urihttps://doi.org/10.1039/d0nj01899f
dc.identifier.urihttps://hdl.handle.net/20.500.14551/24803
dc.identifier.volume44en_US
dc.identifier.wosWOS:000600798600047en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherRoyal Soc Chemistryen_US
dc.relation.ispartofNew Journal Of Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectBenzimidazole Derivativesen_US
dc.subjectSpectroscopic Investigationsen_US
dc.subjectMethicillinen_US
dc.subjectBindingen_US
dc.subjectCorrosionen_US
dc.subjectMrsaen_US
dc.subjectAntibacterialen_US
dc.subjectEfficiencyen_US
dc.subjectMethylen_US
dc.title1H-Benzimidazole-5-carboxamidine derivatives: design, synthesis, molecular docking, DFT and antimicrobial studiesen_US
dc.typeArticleen_US

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