Study of dopamine-diazepam biomolecular complex using IEFPCM model and spectroscopic techniques

Abstract

Diazepam is a benzodiazepine class of drugs significantly used for treating neurotic disorders such as anxiety, acute recurrent seizures, alcohol detoxification, spasticity, and severe muscle spasms. Several researchers have shown that diazepam greatly influences the level of dopamine in the human body, as It is a crucial neurotransmitter that plays a vital role in avoiding neurological disorders. The present research work focuses on understanding the vibrational and spectroscopic study of the Dopamine – Diazepam biomolecular complex. The theoretical analysis is performed using Density Functional Theory (DFT), B3LYP/6-311++G(d,p) level of theory with the integral equation formalism polarizable continuum model (IEFPCM). The optimized structure of the biomolecular complex is determined using \texttt{GaussView 6.0} and \texttt{Gaussian16}. Vibrational Energy Distribution Analysis (VEDA) was employed for vibrational analysis. Molecular docking simulations of the biomolecular complex of the docked protein-ligand system were performed to gain deeper insights into the mechanism. A good agreement was observed between the computational and experimental vibrational frequencies.