PMC:7544943 / 16632-18044 JSONTXT

{"target":"https://pubannotation.org/docs/sourcedb/PMC/sourceid/7544943","sourcedb":"PMC","sourceid":"7544943","source_url":"https://www.ncbi.nlm.nih.gov/pmc/7544943","text":"The electrostatic potential is an essential property for the review and prediction of the reactive behaviour of a molecule. The study of the MEP surface can provide information about the active site of the macromolecule with the indication of relative ligand orientation and nature of the active site at which an approaching electrophile is attracted (Politzer et al., 1985). In a biological macromolecule, the electrostatic potential surface is plotted by analysing the electron-rich and deficient regions of the molecule. The detailed insight at the molecular label helps to predict the potentiality of the ligands to take part in chemical reactions and their mechanism of interaction. The MEP surface representation of SARS-CoV-2 RBD Spro and Mpro ligand-binding sites with the simultaneous presence of all docked molecules are provided in Supplementary Figure S2. The electronically poor regions (blue) are referred to as positive potential, whereas the dense electron regions (red) are at a negative potential, and the white zones are considered as neutral. From the figure, it is observed that most of the selected molecules actively bound at the red regions that are referred to as highly negative electrostatic potential regions. This implies that the molecules are polar and can actively take part in the binding process with stable interactions, which in turn could help to block the viral 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