Fig. 2.

(a) Cartoon representation of COVID-19 M^pro with superimposition of protein (6LU7) with docking pose and binding pose of amritoside in highest populated cluster of 50ns MD run. Binding pose and interactions of bioactive compounds of giloy in the active site pocket of highest populated cluster M^pro complex with (a) amritoside (b) apigenin-6-C-glucosyl7-O-glucoside, (c) epicatechin (d) tinosporine B. Note that bioactive compounds are shown in ball and stick model and cyan color indicates binding pose clustered in MD run and white color indicates docking pose. Crucial active site residues are labelled and shown in sticks along with key hydrogen bonds (dashed yellow lines) and subsites (S1, S2, S3, S4) and the relative binding free energy (ΔG) is given in kcal/mol (Maestro, Schrödinger).