Structural characterization, electronic properties in solvents, Hirshfeld, topological and biological investigation on Imiquimod – An immunomodulator agent

Abstract

Appling density functional theory together with basis set B3LYP/6-311G++(d,p), the organic compound Imiquimod was theoretically analyzed by spectroscopic and UV–Visible approaches and also structure optimization and contructural parameters have been done. Non-linear optics, Frontier Molecular orbitals, Molecular electrostatic potential (MEP) were computed using solvents inclusive of gas, water, chloroform, ethanol and acetone. Using TD-DFT with model IEFPCM, the transition spectra have been obtained. The electron interaction and reactive areas have been analyzed by NBO and Fukui methods. Using Multiwave function, the surface properties such as electron localization function, localized orbital locator, Electron density, TDOS, electrostatic potential and Non-covalent interaction have been carried out using solvents. Coulomb, dispersion and total energies were calculated, surface analysis and molecular interactions were carried out using Hirshfeld surface analysis. Using molecular docking, the appropriate docking sites have been identified.