Synthesis, molecular modeling investigation, molecular dynamic and ADME prediction of some novel Mannich bases derived from 1,2,4-triazole, and assessment of their anticancer activity

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dc.authoridOrtaakarsu, Ahmet Bugra/0000-0003-3317-9505
dc.authoridTUZUN, BURAK/0000-0002-0420-2043
dc.authoridAtalay, Abdurrahman/0000-0002-9018-7264
dc.contributor.authorManap, Sevda
dc.contributor.authorMedetalibeyoglu, Hilal
dc.contributor.authorKilic, Ahsen
dc.contributor.authorKaratas, Omer Faruk
dc.contributor.authorTuzun, Burak
dc.contributor.authorAlkan, Muzaffer
dc.contributor.authorOrtaakarsu, Ahmet Bugra
dc.date.accessioned2024-10-26T18:09:56Z
dc.date.available2024-10-26T18:09:56Z
dc.date.issued2023
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractA series of biologically active novel Mannich bases containing with a 1H-1,2,4-triazole-5-one ring were developed to evaluate the cytotoxic activity. For this purpose, the synthesized Schiff Bases (S1-5) were reacted with formaldehyde and morpholine, which is a secondary amine to yield novel N-Mannich bases (M1-5) via the Mannich reaction. The structures of the compounds (M1-5) were determined structurally employing 1H/13C-NMR, IR and elemental analysis. In this study, we evaluated the cytotoxic potential of the compounds (M1-5) on the human hypopharyngeal carcinoma FaDu cells. We found that the compound (M3) possesses a significant anticancer feature against FaDu cells that might be evaluated with further in vitro and in vivo studies to understand its anticancer potential better. Lastly, comparisons were made using molecular docking calculations to find the theoretical activities of the compounds (M1-5). The docking score parameter of the compound (M3) against the 2DO4 protein is -5.67, the docking score parameter against the 5JPZ protein is -5.72, and finally, the docking score parameter against the 2H80 protein is -5.50. Molecular dynamic calculations are made for 0-100 ns. The ADME/T calculations were performed to find the drug potential of the compounds (M1-5). The results suggest that our drug candidate compound exhibits strong potential for co-administration with the antigen structures, owing to the low rate of interactions that decreased over time.Communicated by Ramaswamy H. Sarma
dc.description.sponsorshipSivas Cumhuriyet University Scientific Research Project Fund [RGD-020]; Scientific Research Project Fund of Kafkas University [2018-FM-46]; TUBITAK ULAKBIM's High Performance and Grid Computing Center (TR-Grid e- Infrastructure)
dc.description.sponsorshipThis research is funded by the Sivas Cumhuriyet University Scientific Research Project Fund under neath the project number RGD-020 and the Scientific Research Project Fund of Kafkas University underneath the project number 2018-FM-46. This study was supported by TUBITAK ULAKBIM's High Performance and Grid Computing Center (TR-Grid e- Infrastructure).
dc.identifier.doi10.1080/07391102.2023.2265501
dc.identifier.issn0739-1102
dc.identifier.issn1538-0254
dc.identifier.pmid37840297
dc.identifier.scopus2-s2.0-85174297828
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1080/07391102.2023.2265501
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30354
dc.identifier.wosWOS:001086608200001
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/closedAccess
dc.subjectMannich bases
dc.subjectSchiff bases
dc.subjectmolecular docking
dc.subjectADME/T
dc.subjectcell culture
dc.titleSynthesis, molecular modeling investigation, molecular dynamic and ADME prediction of some novel Mannich bases derived from 1,2,4-triazole, and assessment of their anticancer activity
dc.typeArticle

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