Nitrobenzamido substitution on thiophene-3-carboxylate: Electrochemical investigation, antioxidant activity, molecular docking, DFT calculations

Abstract

A novel nitro containing thiophene derivatives containing have been synthesized. In pharmaceutical chemistry, thiophene derivatives show a biological effect. Due to the promising antimicrobial, analgesic and anti-inflammatory, and antitumor activity, alternative and different approaches have also been one of the main objectives in the field of chemical sciences. Based on the broad range of biological properties of thiophene derivatives, this study aimed to evaluate the antioxidant activity of novel thiophene derivatives and explore the electrochemical features using CV (cyclic voltammetry). The synthesis and characteriza-tion of novel benzo[b]thiophone derivatives were confirmed using spectroscopic methods with 1H-NMR, 13C-NMR, FT-IR, and UV-vis. The DFT and TD-DFT computations were conducted to compare the spectro-scopic data and then confirm the molecular structures of the compounds 1-3 . The FMO and NBO analy-ses were conducted to estimate the possible reactivity features and key intra-molecular interactions. Last, molecular docking investigations were performed to explore the possible interaction of each compound to human EGFR Kinase.(c) 2022 Elsevier B.V. All rights reserved.