Synthesis and Molecular Docking Study of a Series of Novel Pyridine Derivatives and Evaluation of Their Anticancer Activity

Abstract

This study focuses on the synthesis, molecular docking, and anticancer activity evaluation of a series of novel pyridine derivatives (Compounds 7a-7g). The compounds were synthesized through a series of chemical reactions and characterized using spectroscopic methods. In vitro anticancer activity was assessed against MCF-7 (breast cancer), DU-145 (prostate cancer), and HeLa (cervical cancer) cell lines using the MTT assay, revealing significant cytotoxic effects, particularly for Compounds 7e and 7g, which showed potent activity comparable to standard anticancer drugs like doxorubicin. Molecular docking studies demonstrated that the synthesized compounds bind effectively to the epidermal growth factor receptor (EGFR), a key target in cancer therapy, suggesting their potential as EGFR inhibitors. In silico ADME predictions revealed favorable pharmacokinetic properties, including good drug-likeness and optimal lipophilicity, making these compounds promising candidates for further development. The findings support the potential of pyridine-based derivatives in cancer therapy and provide a foundation for future optimization and clinical application.