Spectroscopic characterization and investigation of reactive properties of 6-Chloro-N-(3-iodo-4-methylphenyl)-pyrazine-2-carboxamide by DFT calculations, with molecular docking and molecular dynamic study

• Published in: Journal of molecular structure 2025-03, Vol.1325, p.140833, Article 140833
• Main Authors: Ranjith, P.K., Panicker, C. Yohannan, Sureshkumar, B., Armakovic, Stevan, Armakovic, Sanja J., Anto, P.L.
• Format: Article
• Language: English
• Subjects: ALIE; DFT; Drug-likeness; FT-IR; FT-Raman; Molecular docking; Pyrazine
• ISSN: 0022-2860
• DOI: 10.1016/j.molstruc.2024.140833

•Vibrational assignments of CIMPPC were measured by FT-IR and FT-Raman and identified by DFT analysis.•MEP and natural population analysis were done to identify reactive sites and electron distribution.•Fukui function study was conducted to predict the electrophilic and nucleophilic attack.•The assignments were done based on the Potential Energy Distribution•Molecular docking and drug likeness studies were conducted to evaluate the pharmacological activity and dynamic drug nature The spectral characterization of 6-Chloro-N-(3-iodo-4-methylphenyl)-pyrazine-2-carboxamide (CIMPPC) was executed by FT-IR and FT-Raman spectroscopic methods and density functional theory (DFT) computations have been carried using B3LYP/gen method. On the basis of potential energy distribution (PED), the vibrational assignments of the wavenumbers were proposed. NBO analysis was performed to study donor acceptor interactions. Halogen substitution results in increase in the µ (chemical potential) value in comparison with the parent molecule, which is a minimum. Halogen substitution also results a decrease in electrophilicity index. Fundamental reactive properties of the title molecule are investigated by MEP analysis. Visualization of ALIE and Fukui functions evaluated the most probable sites for electrophilic attacks. Exposure of the CIMPPC towards autoxidation and hydrolysis is evaluated using BDE and RDF. The compatible nature of the compound is investigated through the Hildebrand solubility parameter. 6-Chloro-N-(3-iodo-4-methylphenyl)-pyrazine-2-carboxamide exhibit inhibitory activity against the anti-inflammatory receptor transient receptor potential cation channel. [Display omitted]