Design, Synthesis, ADMET Prediction and Docking Studies of Novel Aryl and Heteroaryl Chalcones as CDK2 Inhibitors

Cyclin-dependent kinase 2 (CDK2) is a crucial therapeutic substrate in cancer treatment.The current study used in silico methods to develop, manufacture, and assess innovative aryl and heteroaryl chalcone derivatives for potential CDK2 inhibitory activity.Chemical structures were designed using ACD/ChemSketch.SwissADME, pkCSM, Lipinski's rule of 5 and PROTOX 3.0 were employed to estimate drug-likeness, pharmacokinetic characteristics, and ADMET scores.PyRx were used to conduct molecular docking studies against the CDK2 protein, such as 2FVD (Anticancer activity), 1MWT (Antibacterial activity), 4JK4 (Antioxidant activity) and 4O2B (Anthelmintic activity).The RCSB Protein Data Bank (PDB) provided the target proteins' three-dimensional crystal structures.The BIOVIA Discovery Studio Visualizer was used for both protein production and visualization.Several chalcone derivatives showed favorable binding energies and acceptable ADMET properties, suggesting their capability as prospective CDK2 inhibitors in further cancer-related drug discovery.