Structural Properties of Bioactive Molecule Naphthalene 2-Sulfonic Acid

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R. Mini, T. Joselin Beaula, I. Hubert Joe, V. Bena Jothy, (2017). Structural Properties of Bioactive Molecule Naphthalene 2-Sulfonic AcidMechanics, Materials Science & Engineering, Vol 9. doi:10.2412/mmse.64.50.546

Authors: R. Mini, T. Joselin Beaula, I. Hubert Joe, V. Bena Jothy

ABSTRACT. 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.

Keywords: NSA; DFT; UV-Vis spectra; NBO; Molecular Docking.

DOI 10.2412/mmse.64.50.546

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