Synthesis, In Vitro and In Silico Investigation of the Anticancer Potential of Oxindole–Chalcone Derivatives

Our research goes to the synthesis of oxindole-chalcone derivatives as anticancer molecules under the Claisen-Schmidt reaction. The drug-likeness properties of synthesized compounds (3a-e) were demonstrated using an online tool named ADME/T. However, the elaboration of anticancer effects of synthesized compounds (3a-e) was successfully reported with the National Cancer Institute (NCI-60), USA, at 10 µM concentration. As a result, synthesized compound 3c was found to be the most active anticancer agent, which showed 42.48% growth inhibition (GI) against the UO-31 renal cancer cell line. On the contrary, compound 3a showed 29.14% GI against the SNB-75 cell line of CNS cancer. Therefore, we chose the renal cancer-related protein PDB ID: 5GRN for distinguishing the binding score of docked complexes with their comparative study using a standard drug sunitinib. After the docking analysis, the best binding scores are found to be -10.1 kcal/mol for 3a-5GRN, -9.7 kcal/mol for 3b-5GRN, -10.3 kcal/mol for 3c-5GRN, -10.0 kcal/mol for 3d-5GRN, -10.4 kcal/mol for 3e-5GRN and -10.1 kcal/mol for control drug sunitinib-5GRN docked complexes, respectively. The molecular dynamics (MD) simulation incorporating 3c and sunitinib in association with PDGFA (PDB ID: 5GRN) elucidated the potential effectiveness of these compounds.