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

• Published in: Journal of molecular structure Vol. 1271; p. 134030
• Main Authors: Serdaroğlu, Goncagul, Uludag, Nesimi, Colak, Naki, Rajkumar, Parthasarathi
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 05.01.2023
• Subjects: Antioxidant activity; Cyclic voltammetry; DFT and TD-DFT calculations; Molecular docking; Thiophene-3-carboxylate; Thiophene-3-carboxylate; Cyclic voltammetry; DFT and TD-DFT calculations; Antioxidant activity; Molecular docking
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2022.134030

•Novel thiophene derivatives were synthesized.•Electrochemical investigations were done.•DFT and TD-DFT calculations were performed.•Antioxidant activity was evaluated.•Molecular docking studies were performed. 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 characterization 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 spectroscopic data and then confirm the molecular structures of the compounds 1-3. The FMO and NBO analyses 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.