Open AccessA COMPREHENSIVE ELECTRONIC, VIBRATIONAL, NATURAL BOND ORBITAL AND REACTIVITY DESCRIPTOR ANALYSIS OF PHARMACOLOGICALLY IMPORTANT MOLECULE MIGALASTAT: A THEORETICAL STUDY
Author(s) -
Anakshi Khare,
Vijay Narayan,
Ashok K. Singh,
Abhinav Kumar
Publication year - 2022
Publication title -
journal of advanced scientific research
Language(s) - English
Resource type - Journals
ISSN - 0976-9595
DOI - 10.55218/jasr.202213222
Subject(s) - natural bond orbital , hyperpolarizability , polarizability , molecule , basis set , computational chemistry , dipole , density functional theory , molecular orbital , materials science , chemical physics , chemistry , molecular physics , organic chemistry
Migalastat (Galafold) is a pharmacological chaperone indicated for the long term treatment for fabry disease a rare genetic disorder in adults. Quantum chemical calculations of energy, geometrical shape and vibrational wavenumbers of Migalastat have been accomplished by the usage of DFT method. The specific exploration of the infrared spectra of the compound underneath have a look at is centered on potential energy distribution (PED). Dipole moment, polarizability and first order static hyperpolarizability calculation using DFT/B3LYP/6-311G(d,p) level of theory outlined the nonlinear optical behavior of the underlying molecule. The frontier molecular orbitals and molecular electrostatic potential map were additionally given to clarify the molecular characteristics of the compound. To show the chemical activity of the chemical compound, reactivity descriptors and thermodynamic properties were also calculated utilizing 6-311G(d,p) basis set. Electron density distribution on atoms and bonds of given molecule was interpreted by its complete NBO analysis.