Fig. 5.

Various intermolecular interactions made by HE pocket residues with co-crystal ligand and top-five NPACT compounds, captured during molecular dynamics simulations. a 4,9-O′-diacetyl sialic acid, b 3,4,5-Trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one, c Silymarin, d Withanolide D, e Spirosolane and f Oridonin. Bar colors: hydrogen bond (green), hydrophobic contacts (purple) and water-bridge (blue)