Intermolecular interaction study of Favipiravir -Uracil biomolecular complex using vibrational spectroscopic techniques and computational methods

The present work is carried out to understand the molecular interaction between Favipiravir (antiviral drug) and Uracil (Nucleobase) using computational and experimental methods. The molecules are optimized using the Density Functional Theory (DFT) method at B3LYP/6-311++ G(d,p) basis set. The charge transfers within the molecule, and intramolecular and intermolecular interactions between the molecules are explored using the N.B. O. analysis. The thermodynamics and other quantum chemical parameters are calculated and compared to their respective individual values. Electronic properties such as the HOMO-LUMO energy gap, the F.M.O. analysis, and the M.E.P. surface are analyzed using the DFT method. FTIR, Raman, and SERS spectra are recorded for individual monomer and their complex and compared with the theoretical data. The experimental and computational vibrational assignments are in good correlation with each other. The molecular docking of Favipiravir + Uracil against the 6LU7 protein receptor is using PyRx-virtual screening tools (Autodock tool, Autodock vina, and Open Babel) carried out to understand the pharmaceutical values of the interaction. The Molecular Dynamic simulation is carried out to study the stability of the protein-ligand complex during simulation and displays the protein-ligand interaction visually in detail.