Fig. 3.
Binding pose and interactions of inhibitor and bioactive compounds of giloy, bhumi amla and amla in the active site pocket of Mpro during 50 ns MD run (a) 20ahydroxy ecdysone (b) pectolinarin, (c) ellagic acid (d) astragalin (e) chlorogenic acid (f) cyanidin (g) Remedesivir (h) 7-ketositosterol (i) quercetin. Note that bioactive compounds are shown in ball and stick model and cyan color indicates of 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 subunits (S1, S2, S3, S4) and the relative binding free energy (ΔG) is given in kcal/mol (Maestro, Schrödinger).