A COMPREHENSIVE ELECTRONIC, VIBRATIONAL, NATURAL BOND ORBITAL AND REACTIVITY DESCRIPTOR ANALYSIS OF PHARMACOLOGICALLY IMPORTANT MOLECULE MIGALASTAT: A THEORETICAL STUDY

Migalastat (Galafold) is a pharmacological chaperone indicated for the long term treatment fabry disease rare genetic disorder in adults. Quantum chemical calculations of energy, geometrical shape and vibrational wavenumbers have been accomplished by usage DFT method. The specific exploration infrared spectra compound underneath look at centered on potential energy distribution (PED). Dipole moment, polarizability first order static hyperpolarizability calculation using DFT/B3LYP/6-311G(d,p) level theory outlined nonlinear optical behavior underlying molecule. frontier molecular orbitals electrostatic map were additionally given to clarify characteristics compound. To show activity compound, reactivity descriptors thermodynamic properties also calculated utilizing 6-311G(d,p) basis set. Electron density atoms bonds molecule was interpreted its complete NBO analysis.