Synthesis, crystal and molecular-electronic structure, and kinetic investigation of two new sterically hindered isomeric forms of the dimethyl[methyl(phenylsulfonyl)amino]benzenesulfonyl chloride

Exploring the inhibitory potential of Saussurea costus and Saussurea involucrata phytoconstituents against the Spike glycoprotein receptor binding domain of SARS-CoV-2 Delta (B.1.617.2) variant and the main protease (Mpro) as therapeutic candidates, using Molecular docking, DFT, and ADME/Tox studies

“…The molecular electrostatic potential (MEP) can predict the reactive sites of electrophilic and nucleophilic attack in a molecule. These MEPs were realized to show the electron density within the Tangshenoside III, Rutin and Hesperidin on surfaces that surround the molecules, and the locations of sites for nucleophilic and electrophilic attacks [ 114 , 115 ]. Red indicates negative regions promoting electrophilic attack.…”