Spectroscopic analysis of 2-amino-1-naphthalenesulfonic acid, molecular docking, and evaluation of the electronic properties of several solvents

Abstract

The spectral properties of 2-amino 1-naphthalene sulfonic acid were investigated using Fourier transform infrared, Raman, and ultra violet-visible techniques as well as density functional theory. Employing the distribution of potential energy, extensive analysis of vibrational spectrum assignments has been performed. Natural bond orbital was used to study the interactions between the donor and acceptor. The molecular electrostatic potential is used to quantify the visual bio-active portions of the molecule. The computed highest occupied molecular orbital and lowest unoccupied molecular orbital values for different solvents indicates the electron stimulation features. Elucidation of localized orbital locator, electron localization function, reduced density gradient, electron-hole distribution analysis, and drug-likeness are also executed. As revealed by molecular docking research, substituents that target amino acids have antiviral action.

Graphical Abstract

Highlights

• *Detailed study on structural properties of the title compound is carried out.

• *Comprehensive spectral analyses, such as FT-IR and FT-Raman, were reported.

• *HOMO, LUMO energy gap and the molecular electrostatic potential distribution were calculated.

• NBO and Reduced density Gradient analysis of the title molecule were studied.

• Biological activity was revealed by molecular docking study.

Keywords:

• Docking
• MEP
• NBO: RDG: UV-Vis

Acknowledgments

The authors express their sincere appreciation to the Researchers Supporting Project No. (RSP2023R70) the King Saud University, Riyadh, Saudi Arabia.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

No funding from any source.