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

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 IC50 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.