A biochemistry-oriented drug design: synthesis, anticancer activity, enzymes inhibition, molecular docking studies of novel 1,2,4-triazole derivatives

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dc.authoridKhilkovets, Anastasia/0000-0001-7401-9458
dc.authoridParchenko, Vladimir/0000-0002-2283-1695
dc.authoridTUZUN, BURAK/0000-0002-0420-2043
dc.authoridKarpenko, Yuriy/0000-0002-4390-9949
dc.contributor.authorYuriy, Karpenko
dc.contributor.authorKusdemir, Gulnur
dc.contributor.authorVolodymyr, Parchenko
dc.contributor.authorTuzun, Burak
dc.contributor.authorTaslimi, Parham
dc.contributor.authorKaratas, Omer Faruk
dc.contributor.authorAnastasia, Khilkovets
dc.date.accessioned2024-10-26T18:09:52Z
dc.date.available2024-10-26T18:09:52Z
dc.date.issued2024
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractIn this study, we researched the reactions of 5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazole-3-thiol and 5-thiophene-(3-ylmethyl)-4R-1,2,4-triazole-3-thiols with some halogen-containing compounds, a number of new compounds were synthesized (1.1-1.5 and 2.1-2.8). These compounds showed excellent to good inhibitory activities on acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) enzymes. For obtaining the effects of these compounds on AChE and BChE enzymes were determined spectrophotometrically according to Ellman. IC50 values of these enzymes were ranging between 1.63 and 17.68 nM for AChE and 8.71 and 84.02 nM for BChE. After, prostate cancer is the second leading cause of cancer-related mortality for men over the age of 65 in developed countries. Current treatment options remain limited in the treatment of advanced-stage prostate cancer leading to biochemical recurrence in almost 40% of the patients. Therefore, there is an urgent need for development of novel therapeutic tools for treatment of prostate cancer patients. In this study, we aimed at analyzing the potential of all compounds against prostate cancer cells. We found that, of the tested compounds, 2.1, 2.2 and 2.3 showed significant cytotoxic activities against PC3 prostate cancer cells, although their effect on the viability of normal prostate cells was limited. These findings suggest their selective targeting potential for prostate cancer cells and offer them as candidate therapeutic agents against prostate cancer. The inhibitory activities of some chemical compounds, such as (1.1-1.5 and 2.1-2.8) were assessed by performing the molecular docking study in the presence of AChE, BChE and prostate cancer protein. MM/GBSA methods are calculated binding free energy. Finally, ADME/T analysis was performed to examine the drug properties of the 13 studied molecules.Communicated by Ramaswamy H. Sarma
dc.description.sponsorshipThe numerical calculations reported in this article were fully/partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources).
dc.description.sponsorshipThe numerical calculations reported in this article were fully/partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources).
dc.identifier.doi10.1080/07391102.2023.2253906
dc.identifier.endpage1236
dc.identifier.issn0739-1102
dc.identifier.issn1538-0254
dc.identifier.issue3
dc.identifier.pmid37671856
dc.identifier.scopus2-s2.0-85169936994
dc.identifier.scopusqualityQ2
dc.identifier.startpage1220
dc.identifier.urihttps://doi.org/10.1080/07391102.2023.2253906
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30310
dc.identifier.volume42
dc.identifier.wosWOS:001059567400001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherTaylor & Francis Inc
dc.relation.ispartofJournal of Biomolecular Structure & Dynamics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subject1,2,4-triazole-3-thiols
dc.subjectcholinesterase enzymes
dc.subjectMM-GBSA
dc.subjectmolecular docking
dc.subjectADME/T
dc.subjectprostate cancer
dc.titleA biochemistry-oriented drug design: synthesis, anticancer activity, enzymes inhibition, molecular docking studies of novel 1,2,4-triazole derivatives
dc.typeArticle

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