In-Silico Studies of Newly Synthesized Compounds for Anti-Cancer Activity

Abstract

Cancer remains a formidable global health challenge, with escalating incidence rates in the 21st century. Despite multidisciplinary efforts, the quest for a definitive cure continues. Recent attention has shifted towards exploring complementary and alternative medicine as potential avenues for cancer management. In this study, we focus on investigating the anti-cancer properties of newly synthesized copper mixed synthetic compounds. Our approach involves an in-silico analysis approach to explore the interactions between these compounds and Cyclin Dependent Kinase 2 (CDK2), a crucial protein involved in cell cycle regulation and apoptosis. Through molecular docking studies, compounds 4a exhibited promising interactions with CDK2, suggesting their potential as effective anticancer agents. These compounds demonstrated strong binding affinities with the active site residues of CDK2, emphasizing their possible involvement in modulating apoptosis and cell cycle processes critical in cancer progression. While our findings represent significant progress toward developing potent anticancer strategies, further research is warranted to validate their efficacy and explore their broader therapeutic potential. This study underscores the importance of investigating novel compounds and targets in the ongoing battle against cancer.