Experimental and theoretical vibrational spectral Investigations, structural conformations, DFT estimations and docking studies of antibacterial drug Nitrilotriaceticacid

Abstract

Nitrilotriaceticacid (NTA) was utilised without additional purification after being bought from Sigma Aldrich Chemical Company in powdered form with 99% purity. Density Functional Theory calculations at B3LYP with a 6-311++G (d,p) level were performed to gain knowledge of molecule geometries, harmonic vibrational spectra, and molecular docking analysis. Vibrational spectral investigations have been carried out with the aid of Normal Coordinate Analysis on the basis of potential energy distribution (PED) of each mode, which helps us to attain a quantitative as well as qualitative analysis of IR and Raman spectra followed by empirical scaled quantum mechanical force field methodology. Natural bond orbital analysis, Fukui analysis, RDG analysis, and Mulliken’s net charges have also been predicted. FMO's energy gap predicts the occurrence of charge transport within molecule. UV–Visible spectral analyses of NTA have been examined by experimental and theoretical calculations. By mapping electron density isosurface with an electrostatic potential surface (ESP), information about the size, shape, charge density distribution, and site of chemical reactivity of the molecules has been acquired. ELF and LOL maps portrayed topological aspects of NTA which also have been depicted. Hyperpolarizability values are in good agreement revealing that these compounds could be employed in electro optical applications. Antibacterial activity reveals that NTA have been found to exhibit antibacterial effects. Docking simulation has been carried out for the optimized ligand molecule to identify binding energy and coupling with protein molecule. NTA molecule underwent a drug likeness test utilising Lipinski's criterion, and using ADMET contour, the molecule is recommended for inclusion in pharmaceuticals.