Spectroscopic and Molecular Docking Techniques to Study the Biological Activity for the Synthesis of a Novel Organic Compound Derived from β-naphthol

Abstract

A novel synthesized organic reagent compound, (E)-4-(2-hydroxynaphthalen-1-yl)diazenyl)-N-(pyrimidin-2-yl)benzenesulfinamide (4-HNPBS), derived from β-naphthol, was prepared by diazotization of sulphadiazine with 2-naphthol at a specific pH. 4-HNPBS was characterized by FT-IR, 1H-NMR, 13C-NMR, thermal analysis (DSC, DTA), CHNS, and melting point techniques. The biological activity towards the selection of antibacterial and fungal strains (E. coli, S. aureus, C. albicans, Proteus) was studied. 4-HNPBS (0.1 M) exhibited a good influence on the selected microorganisms. Molecular docking was studied using the AutoDock 4.2.6 program by taking 2D and 3D protein structures of the selected microorganisms and then docked with 4-HNPBS. The highest negative energy and affinity between the synthesized compound and the target microorganisms appeared in E. coli (Gram-negative bacteria) at -9.91 kcal/mol.