Synthesis of Novel Oxadiazole Derivatives, Molecular Properties Prediction, and Molecular Docking Studies

Abstract

In this work, the synthesis of novel 1,3,4-oxadiazole derivatives was reported. A goodmolecular properties profile was predicted for the target compounds. In drug-likeness prediction,compound 4b and 8b possess the highest score of 0.31 and 0.33, respectively. Since thecompounds have good bioactivity scores as a kinase inhibitor, possible interactions of compoundswith VEGFR-2 kinase and probable binding conformations were evaluated by molecular docking.All compounds formed hydrogen bonding interactions with Asp1046 amino acid of key residues.