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. In addition, Molecular docking was performed for the different receptors for calculating binding affinities and predicting binding sites.