Synthesis, enzyme inhibition, and molecular docking studies of a novel chalcone series bearing benzothiazole scaffold

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dc.authoridMusatat, Ahmad Badreddin/0000-0002-4137-4901
dc.authoridErgün, Adem/0000-0003-4647-6058
dc.authorwosidMusatat, Ahmad Badreddin/HHR-8987-2022
dc.contributor.authorMusatat, Ahmad Badreddin
dc.contributor.authorAtahan, Alparslan
dc.contributor.authorErgün, Adem
dc.contributor.authorÇıkrıkçı, Kübra
dc.contributor.authorGençer, Nahit
dc.contributor.authorArslan, Oktay
dc.contributor.authorZengin, Mustafa
dc.date.accessioned2023-07-26T11:51:06Z
dc.date.available2023-07-26T11:51:06Z
dc.date.issued2023
dc.departmentDÜ, Teknoloji Fakültesi, Polimer Mühendisliği Bölümüen_US
dc.description.abstractThis study reports the facile synthesis of a novel series of benzothiazole-chalcones, in addition to their inhibitory profile on important metabolic enzymes including human carbonic anhydrases (hCA-I, hCA-II) and paraoxonase (PON-1). The inhibition parameters, IC50 (concentration for 50% inhibition) and Ki (dissociation constant) values, toward the title enzymes were determined for the studied compounds. As a result, IC50 values of hydratase activity were in the range 4.15-5.47 and 2.56-4.58 mu M for hCA-I and hCA-II, respectively. At the same time, IC50 values of esterase activity were in the range 24.91-104.00 and 35.25-97.00 mu M, while Ki values were in the range 14.43-59.66 and 26.65-73.34 mu M for hCA-I and hCA-II, respectively. In addition, PON-1 enzyme inhibition results showed interesting inhibitory effects, with IC50 values between 13.28 and 16.68 mu M. Finally, a comprehensive approach was established for the synthesized compounds based on theoretical calculations, which have been done using B3LYP, PBE0 theories and SVP, TVZP, TVZPP basis sets, followed by docking studies by which the outputs proved the harmonically flows with the experimental results.en_US
dc.identifier.doi10.1002/bab.2445
dc.identifier.issn0885-4513
dc.identifier.issn1470-8744
dc.identifier.pmid36722438en_US
dc.identifier.scopus2-s2.0-85148511303en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.urihttps://doi.org/10.1002/bab.2445
dc.identifier.urihttps://hdl.handle.net/20.500.12684/12494
dc.identifier.wosWOS:000934157500001en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakPubMeden_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorAtahan, Alparslan
dc.language.isoenen_US
dc.publisherWileyen_US
dc.relation.ispartofBiotechnology and Applied Biochemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.snmz$2023V1Guncelleme$en_US
dc.subjectBenzothiazole; Carbonic Anhydrase; Chalcone; Molecular Docking; Paraoxonaseen_US
dc.subjectCarbonic-Anhydrase-I; Basis-Sets; Derivatives; Ionization; Energiesen_US
dc.titleSynthesis, enzyme inhibition, and molecular docking studies of a novel chalcone series bearing benzothiazole scaffolden_US
dc.typeArticleen_US

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