Crystal structure, chemical reactivity, kinetic and thermodynamic studies of new ligand derived from 4-hydroxycoumarin: Interaction with SARS-CoV-2.

Currently, Covid-19 pandemic infects staggering number of people around the  and causes a high rate of mortality. In order to fight this disease, a new coumarin derivative ligand (4-[(-3-) ]-2-chromen-2-one) (L) has been synthesized and characterized by single-crystal X-ray diffraction, NMR, ATR, UV-Visible and cyclic voltammetry. Chemical reactivity, kinetic and thermodynamic studies were investigated using DFT method. The possible binding mode between L and Main protease (Mpro) of SARS-CoV-2 and their reactivity were studied using molecular docking simulation. Single crystal X-ray diffraction showed that L crystallizes in a monoclinic system with 2  space group. The reactivity descriptors such as nucleophilic index confirm that L is more nucleophile, inducing complexation with binding species like biomolecules. The kinetic and thermodynamic parameters showed that the mechanism of crystal formation is moderately exothermic. The binding energy of the SARS-CoV-2/Mpro-L complex and the calculated inhibition constant using docking simulation showed that the active L molecule has the ability to inhibit SARS-CoV-2.