Phytoconstituents of Withania somnifera (L.) Dunal (Ashwagandha) unveiled potential cerebroside sulfotransferase inhibitors: insight through virtual screening, molecular dynamics, toxicity, and reverse pharmacophore analysis

Table 4 Post MD interaction analysis of simulated protein-ligand complexes

Compound	CST complexed with ligand
Compound	Residues in Contact	Interaction Type	Distance in Å
Withasomidienone	LYS82 LYS85 HIS84 HIS84 HIS141 PHE177	Conventional Hydrogen bond Conventional Hydrogen bond Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl	1.83 2.12 4.39 5.42 4.98 5.47
2,4-methylene cholesterol	ARG282 HIS84 HIS84 HIS84 LYS85 HIS141 TYR176	Carbon Hydrogen bond Pi-sigma Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl Pi-Alkyl	2.65 3.54 3.94 4.86 4.96 3.0 4.33
2,3-Didehydrosomnifericin	LYS82 HIS212 ARG282 HIS84 HIS84 HIS141 PHE177	Conventional Hydrogen bond Carbon Hydrogen bond Carbon Hydrogen bond Pi-Sigma Pi-Alkyl Pi-Alkyl Pi-Alkyl	3.05 2.75 2.95 4.33 4.64 4.82 4.75

ISSN: 1754-1611