Solvent –solute interactions, electronic properties, topological and biological explorations of 6-Bromo-7-methylimidazo[1,2-a]pyridine

Abstract

Theoretical studies of 6-Bromo-7-methylimidazo[1,2-a] pyridine employing density functional theory has been accomplished in this present work. The caption compound's molecular geometry and optimal structure were computed. The significant bonding sites and weak interactions in the molecule were also presented utilising multiwave function, along with the electron-hole dispersal for the excited states and topological analyses (ELF, LOL, and RDG). NLO predictions, orbital HOMO-LUMO investigations and MEP findings by DFT method, IEFPCM model were executed in green solvents comprising water, ethanol, acetone and heptane and also in gas phase. The least HOMO-LUMO gap was obtained for heptane (3.8426). Among the solvents chosen, water is found to have the highest value of dipole moment (1.192707), polarizability (7.3045 × 10-23 esu) and first order hyperpolarizability (5.43313 × 10-30 esu). The molecule's consistency ensuing from the hyper conjugative relation and charge delocalization were examined exercising NBO scrutiny. UV – Vis spectra have been reconnoitred with the aid of the TD-SCF approach, IEFPCM model. ADMET and drug-likeness were employed to assess the biological properties. Finally, the headline compound was docked into the effective locations of 4LRI protein (antiviral-cmv property), 4HJ2 and 2VL3 proteins (Thioredoxin inhibitor property). Additionally, target proteins stability has been ascertained using Ramachandran plots.