Computational Optimization and In silico Analysis for the Discovery of New HER2 and CDK4/6 Drug Candidates for Breast Cancer

The research study results demonstrate that the synthesis of more lipophilic analogues of lapatinib or tucatinib and, likewise designing of fluorinated derivatives of CDK4/6 inhibitors play a crucial role in improving the efficacy of these anti-cancer agents. These findings highlight the potential of the proposed modifications as promising candidates for further pharmacological and <i>in vitro</i> and <i>in vivo</i> clinical validation.