IN SILICO EVALUATION OF BINDING INTERACTION AND ADME PROPERTIES OF NOVEL 5-(THIOPHEN-2-YL)-1,3,4-OXADIAZOLE-2-AMINE DERIVATIVES AS ANTI-PROLIFERATIVE AGENTS

Objective: The objective of this research was the virtual design nine novel 1,3,4-oxadiazole derivatives and evaluating their antiproliferative activity as potential cyclin-dependent kinase 2 (CDK-2) inhibitors, which is a major component in cell cycle proliferation. Methods: CDK-2 structure, PDB ID, 2R3J, co-crystallized with ligand SCJ from protein data bank chosen to be docked series 5-(thiophen-2-yl)-1,3,4-oxadiazol-2-amine evaluate abilities anti-proliferative agents using Glide software (Maestro 11.4) one Schrodinger (Schrodinger, 2018). In addition, pharmacokinetic properties these were evaluated Swiss-ADME web tool. Results: Molecular modeling proposed that have powerful binding interaction active site protein. article, two molecules been observed most effective they docking scores (-10.654 and-10.169 kcal/mol) respectively, whereas score reference (-9.919 Kcal/mol) fulfilled parameters orally compounds. Conclusion: Novel had shown promising results considered lead compounds for developing new (P-1 P-5) exhibit better at 2R3J than further biological pharmacological evaluation required.