New 1,2,4‐Triazole Scaffolds as Anticancer Agents: Synthesis, Biological Evaluation and Docking Studies

A series of novel 4,5‐diphenyloxazol‐1,2,4‐triazole derivatives (6 a–6 l) were synthesized and screened for anticancer activity against the prostate lung cancer cell lines viz., PC‐93 and HBT‐55. The outcome of the investigation reveals that compounds 6 a, 6 b and 6 j showed potential anticancer activity against PC‐93 cell line with the half maximal inhibitory concentration (IC50) values of 13.12, 15.34, and 16.34 μM, respectively. Compounds 6 a, 6 d and 6 j exhibited potential anticancer activity against HBT‐55 cell line with IC50 value 17.28, 16.48, and 15.12 μM respectively, when compared to standard drug doxorubicin. Further, docking studies are performed to understand the possible interactions responsible for their potential activity by considering the Fibroblast growth factor receptor 1 (FGFR1) and the Ser‐/Thr‐specific kinase Akt protein (Akt) as target proteins. The amino acid residues from ALA639 to PRO741 of FGFR1 and from GLU17 to ASP292 of Akt proteins are involved in non‐covalent interactions with the ligands 6 a–6 l. The insilico pharmacokinetic properties are predicted for the molecules 6 a–6 l to assess the druggability. The study provides that compounds 6 a, 6 b, 6 d, and 6 j scaffolds serve as promising lead molecules for treating cancer and further structure optimizations. Novel 1,2,3‐triazole scaffolds have been designed, synthesized and the anticancer activity against cancer cells has been investigated. Three new compounds 6 a, 6 b, and 6 j displayed promising cytotoxicity against the PC‐93 cell line and compounds 6 a, 6 d and 6 j against the HBT‐55 cell line. Docking studies were performed to analyse the interactions responsible for the potential activity. In addition, 6 a–6 l in silico molecular properties and drug resemblance were predicted.