Publication

Abstract : The role of repurposed or modified antiviral drugs has become more significant during the current global pandemic of SARS Covid-19. In the present study, four structurally analogous impurity molecules of antiviral drug Favipiravir are selected for preliminary computational investigation for assessing the structure-activity relationship. The optimized geometry and the electronic structures of the compounds are computed using Density Functional Theory as a precursor to evaluating their physical, chemical and spectral properties. The frontier orbitals analysis is performed to obtain global reactivity parameters namely, the chemical potential, absolute electronegativity, global softness, global hardness, electrophilicity, etc. The natural Bond Orbital (NBO) analysis and Mulliken analysis provided an understanding of the charge-transfer interactions of molecules. The possibilities of intermolecular interactions of the drug systems with the receptors are also visualized using the electrostatic potential maps (MEP) derived from the DFT computations. The physiochemical properties are assessed computationally using SwissADME webtool to correlate the structural aspects of the compounds with their biological responses. Useful parameters namely flexibility, lipophilicity, size, polarity, solubility and saturation were also computed to evaluate the therapeutic activity or drug-likeness.