Design, synthesis and molecular docking study of novel quinoline–triazole molecular hybrids as anticancer agents
Rajubai D. Bakale, Amruta N. Bhagat, Udhav V. Mhetre, Shyam V. Londhe, Sanket Rathod, Prafulla B. Choudhari, Kishan P. Haval
Abstract
A series of novel thirty-three quinoline-triazole molecular hybrids were designed and synthesized via Copper catalyzed azide-alkyne cycloaddition (CuAAC) strategy. The in-vitro anticancer activity of the synthesized compounds was screened against human breast cancer MCF-7 cell line. Among these, compounds 6h, 8i, 8l and 8n have displayed superior anticancer activity (IC 50 values 0.39–3.65 μg/mL) than standard drug Doxorubicin (IC 50 value 3.69 μg/mL). Whereas, compounds 6b, 8d, 8f, 8h, 8m and 8o have displayed moderate anticancer activity with IC 50 values ranging from 5.52 to 11.49 μg/mL. Drug-likeness and ADMET profiling revealed favorable properties, and DFT studies confirmed promising electronic characteristics. Molecular docking indicated strong binding to CDK2 with affinities of -9.7 to -10 kcal/mol, supporting their potential as therapeutic candidates.