Spectroscopic investigations and electronic transitions, topology studies, and biological assay of a potent antimicrobial compound: 2-amino-pyrimidine benzoic acid

Abstract

AbstractThe derivatives of benzoic acid, a claimed anti-fungal agent, are physiologically active components of vitamin B-complex. Signals in a heavily deshielded area is found using nuclear magnetic resonance analysis. In optimized geometry, the result reveals that nitrogen and oxygen are responsible for transfer of charge within the ring system wherein increases the bond length. Broadening and red shifting, which result from vibrational assignments, show the strength of intermolecular hydrogen bonds. Topological analysis like atoms in molecules, reduced density gradient graph that demonstrates favorable findings The electron localized function and localized orbital locator analysis are helpful when a site displays a strong distribution of electrons as a result of having the presence of a covalent bond, a lone pair of electrons, or a nuclear shell there. Findings of in vitro tests for antimicrobial activity clearly show that all two strains’ activity and inhibition both rise as compound concentrations climb. The title chemical may be verified to block antimicrobial activity and be a pesticide using molecular docking, in vitro antimicrobial activity, and qualities of a drug’s resemblance.Keywords: AIMELFdockingNMR Disclosure statementNo potential conflict of interest was reported by the author(s).