Synthesis, characterization and in-silico assessment of novel thiazolidinone derivatives for cyclin-dependent kinases-2 inhibitors

•Grinding as a rapid, safe, and solvent-free method for the synthesis of thiazolidinone derivatives.•New thiazolidinone derivatives target the cyclin dependent kinase 2.•From the MD simulation, the two synthesized molecules are retained inside the CDK2 receptor cavity. This work aims to synthesize thiazolidinone derivatives using a rapid, safe and solvent-free grinding assisted approach. The newly synthesized compounds have been targeted due to their bioactivity in wide pharmaceutical uses, especially, as anti-proliferative agents. Two thiazolidinone derivatives having a diverse set of crucial functional groups were diagnosed with melting point (m.p), FT-IR, 1H NMR, 13C NMR, GC-Mass and CHNS. High outputs (98% and 96%) of thiazolidinone derivatives were offered by the grinding method and the final product was produced over short reaction times (5 min). This simple strategy would potentially be promising for the preparation of thiazolidinone derivatives in abundance. Followed by synthesis both of our molecules were considered for molecular docking study against the Cyclin-Dependent Kinase 2 (CDK2) protein. A number of potential binding interactions in terms of hydrogen and hydrophobic bonds were observed with the ligand-binding amino acid of CDK2 protein. The behavior of both molecules inside the CDK2 was explored through all-atoms molecular dynamics (MD) simulations. Several parameters calculated from the MD simulation were revealed that both molecules retained inside the receptor cavity of CDK2. Hence, green synthesized both compounds were found to show strong potentiality against the CDK2 and may have significant interests in the field of pharmaceutical chemistry.