Fig. 6.

Preserved contacts of co-crystal ligand and top-five NPACT compounds with HE target, 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