Genc, MuratGenc, Zuhal KaragozTekin, SuatSandal, SuleymanSirajuddin, MuhammadBen Hadda, TaibiSekerci, Memet2024-08-042024-08-0420161318-02071580-3155https://doi.org/10.17344/acsi.2016.2428https://hdl.handle.net/11616/97626This article demonstrates the synthesis of 1,2,4-triazole derivatives and their applications in medicine particularly as anti-breast cancer agents which is a major issue of the present. The synthesized compounds were characterized by elemental analysis, FT-IR and NMR. DFT was used to study the quantum chemical calculations of geometries and vibrational wave numbers of 3-hydroxynaphthyl and p-tolyl substituted 1,2,4-triazoles in the ground state. The scaled harmonic vibrational frequencies obtained from the DFT method were compared with those of the FT-IR spectra and found good agreement. The synthesized 1,2,4-triazole-naphthyl hybrids were screened for the anticancer activity against MCF-7 breast cancer lines. Among them compounds 3 and 7 showed broad spectrum anticancer activity with IC50 values 9.7 mu M and 7.10 mu M, respectively and their activity is comparable to that of the standard drugs. The molecular model for binding between the compounds (1-8) and the active site of BRCA2 was obtained on the basis of the computational docking results and the structure-activity relationship.eninfo:eu-repo/semantics/openAccess1,2,4-triazolesDockingDFTPOM AnalysisBreast cancerArticle6347267372800408710.17344/acsi.2016.24282-s2.0-85004097356Q3WOS:000392743500006Q3