Evaluation of antioxidant and anti-inflammatory potential and in silico tyrosinase binding interactions of edaravone derivatives.

Abstract

Two edaravone derivatives were synthesised and characterised by using several spectral and analytical techniques. The antioxidant activities of these organic compounds were analysed by using HPSA, DPPH and ABTS·+ assays. Anti-inflammatory property of the synthesised derivatives was analysed by evaluating albumin denaturation inhibition abilities. Optical energy band gaps were evaluated using the Tauc plots. Computational method was used to analyse the frontier molecular orbitals of the compounds and MEP surface analysis was used to identify the nucleophilic and electrophilic attacking sites. Owing to the higher antioxidant potential the interaction of the compound 2 with the protein Tyrosinase (isolated from the bacterium, Bacillus megaterium) was investigated using detailed molecular docking and simulation methods. Compound 2 exhibited higher free radical scavenging activity, good anti-inflammatory property and found to effectively bind to the Tyrosinase protein. These derivatives have potential application in the production of improved antioxidant and anti-inflammatory agents as well as cosmeceuticals.