Synthesis, characterization, biological evaluation and in silico studies of novel 1,3,4-thiadiazole derivatives as aromatase inhibitors

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dc.authorscopusid58663451400en_US
dc.authorscopusid57193579046en_US
dc.authorscopusid23478273900en_US
dc.authorscopusid6602311259en_US
dc.authorscopusid23568211000en_US
dc.authorscopusid57189214206en_US
dc.contributor.authorDemiraran, Sena
dc.contributor.authorOsmaniye, Derya
dc.contributor.authorOzkay, Yusuf
dc.contributor.authorKaplancikli, Zafer Asim
dc.contributor.authorTok, Fatih
dc.date.accessioned2024-08-23T16:04:41Z
dc.date.available2024-08-23T16:04:41Z
dc.date.issued2024en_US
dc.departmentDüzce Üniversitesien_US
dc.description.abstractIn this study, some new thiosemicarbazide and their corresponding 1,3,4-thiadiazole derivatives containing pyridine nuclei were synthesized. Their structures were established based on FT-IR, 1HNMR , 13CNMR , 2D-NMR (HSQC) spectral data and elemental analysis. The MCF-7 and NIH3T3 cells were used to test the compound's anticancer effects. Among the compounds; 4a, 4b, 4d and 4g showed the most potent cytotoxic activity against MCF-7 at IC50 of 3.102 +/- 0.096 mu M, 8.737 +/- 0.103 mu M, 11.190 +/- 0.088 mu M and 12.630 +/- 0.101 mu M, respectively. Their inhibitory activity was assessed against the in vitro aromatase enzyme. Compounds 4a, 4b, 4d and 4g exhibited the promising aromatase inhibition activity with IC50 value of 0.027 +/- 0.002 mu M, 0.068 +/- 0.005 mu M, 1.456 +/- 0.009 mu M and 3.316 +/- 0.001 mu M, respectively (the standard drug letrazole has an IC50 value of 0.023 +/- 0.002 mu M). The molecular docking studies were used to identify the key molecular interactions between the compounds 4a, 4b, 4d and 4g and the aromatase enzyme. Additionally, the physicochemical, druglikeness and pharmacokinetic properties of compounds were also evaluated.en_US
dc.description.sponsorshipMarmara University Scientific Research Projects Commission [TYL-2022-10819]en_US
dc.description.sponsorshipThis study was supported by the Marmara University Scientific Research Projects Commission with the TYL-2022-10819 project number.en_US
dc.identifier.doi10.1016/j.molstruc.2023.136903
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85174814158en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2023.136903
dc.identifier.urihttps://hdl.handle.net/20.500.12684/14296
dc.identifier.volume1296en_US
dc.identifier.wosWOS:001103670200001en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofJournal of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAromataseen_US
dc.subjectThiadiazoleen_US
dc.subjectHSQCen_US
dc.subjectMCF-7en_US
dc.subjectAntituberculosis Activityen_US
dc.subjectStructure Elucidationen_US
dc.subjectMolecular Dockingen_US
dc.subjectDynamicsen_US
dc.subjectCanceren_US
dc.subjectDesignen_US
dc.titleSynthesis, characterization, biological evaluation and in silico studies of novel 1,3,4-thiadiazole derivatives as aromatase inhibitorsen_US
dc.typeArticleen_US

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