Molecular docking evaluation and spectroscopic study of 2-amino-1,4-benzenedisulfonic acid using the IEFPCM model, electronic properties of different solvents

Abstract

Density functional theory was used to optimize the compound 2-amino-1,4-benzenedisulfonic acid using the B3LYP/6–311++G (d, p) basis set. The vibrational frequencies of compound 2-amino-1,4-benzenedisulfonic acid molecules were computed, as well as their potential energy distribution. Density Functional Theory techniques, such as local reactivity descriptors, Molecular electrostatic potential, Frontier Molecular orbitals, Natural bond orbitals, and others, were used to investigate the molecule's reactivity. Different solvents (Methanol, Benzene, Ethanol, Acetone) are investigated using Ultra Violet-vis spectra, as well as electronic transitions in the gas phase. The expected energies of Highest occupied molecular orbital and Lowest unoccupied molecular orbital reflect electron excitation features. Electron localized function, Localized orbital locator, pharmacological similarities, and environmental toxicity have all been evaluated. Molecular docking was used to investigate the biological behavior of the study molecule 2-amino-1,4-benzenedisulfonic acid, as well as the lengths of hydrogen bonds and binding energy.