A computational and spectroscopic interpretation (FT-IR, FT-Raman, UV–vis and NMR) with molecular docking studies on 3-carboxy-2-hydroxy-N, N, N-trimethyl-1-propanaminium hydroxide: A pharmaceutical drug

Abstract

Abstract An Antidote drug 3-carboxy-2-hydroxy-N,N,N-trimethyl-1-propanaminium hydroxide (C7H16NO3) has been used in this work to investigate the vibrational frequencies using FT-IR, FT-Raman UV–vis and NMR spectra experimentally and quantum chemical calculations of the scaled frequencies using DFT B3LYP/6-311++G(d,p)basis set compared theoretically. In order to assign vibrational wavenumbers Potential Energy Distribution (PED) has been carried out. The Natural bond orbital (NBO) analysis of this molecule has been carried out to describe the various intra molecular interactions responsible for the stabilization of the molecule. Local reactivity properties of the title molecule have been executed through molecular electrostatic potential (MEP).The HOMO and LUMO energy gap were performed using TD-DFT theory and the differences are compared with UV-absorption spectra. The statistical thermodynamical functions (Entropy, Enthalpy and Heat capacity) have been calculated for the range of 100–1000 K. The Fukui functions are evaluated to describe the activity of the sites and Molecular docking study has been executed to investigate the potential of the title molecule to bind with 1S5O receptor, an antidote protein.