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Anti-inflammatory and antioxidant activity, toxicity prediction, computational investigation, and molecular docking studies of 2-thiophenecarbonitrile

Year: 2024
Type: article
Abstract: Density Functional Theory (DFT) and Molecular docking are pivotal computational techniques in modern chemistry and drug design.This work investigates the electronic structure and reactivity of 2-thiophenecarbonitrile (2TCN) with an emphasis on important factors such as HOMO-LUMO energy gap, MEP, Mulliken atomic charges, natural population analysis, and Mutiwfn (ELF, LOL, ALIE, and RDG) analysis.The MEP and FMO studies were calculated in various solvents like acetonitrile, water, gas, and methanol.The anti-inflammatory and antioxidant investigations revealed substantial activities by 2TCN.Additionally, molecular docking studies are performed to elucidate the binding interaction between the compound and target proteins, providing insights into its potential therapeutic mechanisms.The results demonstrate the binding energies, interaction residues, and the most favorable docking poses.This approach underscores the integration of theoretical and computational methods in advancing molecule design and therapeutic discovery.
DOI: 10.1016/j.jksus.2024.103526
Authors: Vaithilingam Sasikala, Vadivelu Balachandran, Natarajan Elangovan, Sinouvassane Djearamane, Natarajan Arumugam, Ling Shing Wong, Saminathan Kayarohanam
Institutions: Bharathidasan University, Saveetha University, Universiti Tunku Abdul Rahman, King Saud University, INTI International University, Universiti Geomatika Malaysia
Language: English
Open Access status: hybrid
Estimated APC paid: $1,600
OpenAlex ID: W4404093847
FWCI: 1.757
Cites: 34
Cited by: 9
Related to: 10