Tyrosinase Inhibitory Activity, 3D QSAR, and Molecular Docking Study of 2,5‐Disubstituted‐1,3,4‐Oxadiazoles

Abstract

In continuation with our research program, in search of potent enzyme tyrosinase inhibitor, a series of synthesized 2,5‐disubstituted 1,3,4‐oxadiazoles have been evaluated for enzyme tyrosinase inhibitory activity. Subsequently, 3D QSAR and docking studies were performed to find optimum structural requirements for potent enzyme tyrosinase inhibitor from this series. The synthesized 20 compounds of 2,5‐disubstituted‐1,3,4‐oxadiazole series were screened for mushroom tyrosinase inhibitory activity at various concentrations by enzyme inhibition assay. The percentage enzyme inhibition was calculated by recording absorbance at 492 nm with microplate reader. 3D QSAR and docking studies were performed using VLife MDS 3.5 software. In the series 2,5‐disubstituted‐1,3,4‐oxadiazoles enzyme tyrosinase inhibitory activity was found to be dose dependent with maximum activity for compounds 4c , 4h , 4m , and 4r . 3D QSAR and docking studies revealed that more electropositive and less bulky substituents if placed on 1,3,4‐oxadiazole nucleus may result in better tyrosinase inhibitory activity in the series.