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

ABSTRACT 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.