Integrated In Silico and In Vitro Study of Copper Nanocatalyzed Carbonyl-Functionalized Triazoles-Inducing S Phase Cell Cycle Arrest and Apoptosis in MCF-7.

ABSTRACT: The demand for novel, selective anticancer agents, driven by drug resistance and systemic toxicity of current treatments, underscores the importance of targeted drug discovery. Present research involved cytotoxic screening of a series of synthesized copper nanocatalyzed carbonyl-functionalized triazoles (3a-p), where 3i and 3j have shown highest selectivity index (SI) scores of 2.30 and 4.44, respectively. Computational validation of the lead compounds demonstrated specific interaction with BCL2-associated X protein (BAX) and BCL2, characterized by strong binding affinities ranging between -6.73 and -7.70 kcal/mol. Corresponding protein-ligand complexes demonstrated robust conformational stability throughout their 100 ns of molecular dynamics simulation. Subsequent in vitro validation usin

SUBMITTER: Mondal J 

PROVIDER: S-EPMC12810190 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature