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Journal of Genetic Engineering and Biotechnology
Fig. 3 | Journal of Genetic Engineering and Biotechnology

Fig. 3

From: Molecular docking studies of some selected gallic acid derivatives against five non-structural proteins of novel coronavirus

Fig. 3

Molecular docking studies of gallic acid derivatives against papain-like protease (PLpro) of SARS-Cov-2. a Protocol validation of molecular docking experiment using AutoDock Vina, PyMOL, and LigPlot+. (a) Comparison of binding modes for re-docked ligand (green) vs. co-crystalized ligand (red) shown as stick representation. Amino acid residues interaction with (b) co-crystalized and (c) re-docked ligand accomplished in LigPlot+. b Binding mode and molecular interaction of hit ligands with PLp. (a) surface representation of PLp (PDB: 6W9C) show the binding mode of docked 3-O-(6-galloylglucoside) (yellow), 4-O-(6-galloylglucoside) (blue), and remdesivir (red). 2D interaction of (b) 3-O-(6-galloylglucoside), (c) 4-O-(6-galloylglucoside) and (d) remdesivir

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