Role of vibrational spectroscopy in characterization of drug-ligand interaction

Abstract

Vibrational spectroscopy plays an important role in characterization of drug-biomolecular complexes and aids in finding out potential compounds for new hybrid drugs of different kinds of diseases. Vibrational spectroscopy in combination with quantum chemical calculation and molecular modelling has revolutionalised the field of spectroscopy in elucidating molecular fingerprint spectra, molecular parameters of the complexes, finding the best binding sites of the receptor and drug complexes. This in turns, assists in finding out the potential of the complexes to be a drug candidature. At this presentation, the interacting states of Estradiol-Tamoxifen drug, L-Threonine-Metformin drug shall be discussed. The of ligand of the HOMO-LUMO, NBO, hyperpolarizability, ionization energy, electrophilicity index The study shall bring new insights about the association states which provide molecular properties essential in finding new potential biomolecular complexes for the development of new hybrid drugs. Molecular docking study reveals the highest binding energy of the interaction of ligand with the chosen receptors.