Solvent effect on molecular, electronic parameters, topological analysis and Fukui function evaluation with biological studies of imidazo [1, 2-a] pyridine-8-carboxylic acid

Abstract

Imidazo [1, 2-a] pyridine-8-carboxylic acid, an aromatic molecule, was examined in the current investigation applying the DFT approach exercising 6–311 ++G(d,p) as a source level. The heading molecule's solvation effects, structural characterization and biological characteristics have been discussed using DFT techniques. The accuracy of the frontier molecular orbital theory is contrasted with electronic effects in gas and solvents including water, DMSO, acetone and acetonitrile. Fukui functions together with Molecular electrostatic potential maps were employed to find responsive locations. Scrutinizations of the UV–Visible spectra have been performed through the assistance of the TD-DFT methodology (IEFPCM standard). Computational NBO and NLO investigations were used to determine the chemical's stability and optical characteristics. Among the solvents chosen, the highest value of dipole moment is observed for water (3.89416). Topological inquiries such as Reduced Density Gradient (RDG) along with Localised Orbital Locator (LOL) and Electron Localisation Function (ELF) were achieved and reported using the multiwave function in gas and solvent phases. Drug similarity and ADMET predictions were utilised to ascertain the viability of the compound for its drug candidature. The docking studies were used to look into the interactions of the ligand with appropriate protein targets, indicating that title compound could be used as an anti-inflammatory drug which helps relieve pain from conditions like arthritis, muscle sprains or bone fractures. They also help reduce inflammation, lower fevers, and prevent blood from clotting. Anti-inflammatory protein targets (2VDY, 3CFQ, 3CMF) were used in a molecular docking technique and the parameters associated with those targets were bestowed. Furthermore, Ramachandran charts has been projected to verify the consistency of the targeted proteins.