Structural Properties of Bioactive Molecule Naphthalene 2-Sulfonic Acid

Naphthalene 2-sulfonic acid (NSA) and its derivatives are the most important class of organic compounds and are important products of industrial chemical processes. . Bioactive molecule NSA was performed by means of Density Functional Theoretical (DFT) method using standard B3LYP/6-31G(d,p) basis set implemented with Gaussian'09 software package. NBO analysis were performed to provide valuable information about various intermolecular interactions. Optical properties of the NSA molecule were studied using UV-Vis spectral analysis. Also, Molecular docking was performed for the different receptors for calculating binding affinities and predicting binding sites.