Synthesis, modelling and molecular docking of new 5-arylazo-2-chloroacetamido thiazole derivatives as antioxidant agent

The reactions for 5-arylazo-2-chloroacetamido-4-methylthiazole with various 2-mercaptobenzothiazole and malononitrile were afforded the corresponding thiobenzothiazolyl and amino-pyrrolidinone derivatives, respectively. The prepared 4-methyl-5-(phenylarylazo)thiazol-2-yl derivatives have been elucidated by spectral performances (FT-IR, (HNMR)-H-1 and MS) and elemental analyses. The synthesized compounds were subjected to quantum chemical calculations at DFT/B3LYB level to shed light on their electronic and chemical reactivity properties. Molecular docking for the synthesized derivatives were carried out to estimate their Antioxidant efficacy against (PDB code: 3MNG) as antioxidant enzyme receptor. The docking results promoted us to apply these derivatives for in vitro Antioxidant activity study. All thiazol-acetamide thiazolyl-pyrrole analogues were screened experimentally to evaluate their antioxidant activity through DPPH radical spectrophotometric technique in comparable with ascorbic acid that utilized as positive control. (C) 2020 Elsevier B.V. All rights reserved.