Synthesis, Anticancer Activity Evaluation, and Molecular Docking Studies of Some New Chalcone and Pyrazoline Derivatives

ABSTRACT In this study, a new series of chalcone ( 2a – 2k ) and pyrazoline compounds ( 3a – 3k ) activity were synthesized via Claisen–Schmidt condensation followed by cyclization reactions. The anticancer activities of compounds ( 2a – 2k and 3a – 3k ) were evaluated systematically against three human cancer cell lines: human colon cancer (HT29), lung (A549), and breast (MCF‐7) carcinoma cells. The compounds 2f , 2j , and 2k showed notable anticancer properties against the HT29 cancer cell lines with a favorable selectivity profile. Compounds 2f , 2j , and 2k exhibited vascular endothelial growth factor (VEGF) receptor‐2 (VEGFR‐2) enzyme inhibition with IC 50 values of 0.118 ± 0.019, 0.071 ± 0.009, and 0.235 ± 0.069 µM, respectively. Molecular docking and molecular dynamics studies of 2f , 2j , and 2k were performed using the crystal structure of the VEGFR‐2 enzyme (PDB ID: 4ASD). Furthermore, the pharmacokinetics and druglikeness of the compounds were appraised using the SwissADME program.