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

Table 3 Non-covalent bond interaction between top three compounds and CST active site residues

Sl. No.	Compounds	Residues in contact	Interaction type	Distance (Å)
1.	Withasomidienone	SER89 LYS85 LYS82 LYS85 HIS84 HIS84 TYR176 TYR176 PHE177	Conventional Hydrogen Bond Conventional Hydrogen Bond Conventional Hydrogen Bond Pi-Alkyl Pi-sigma pi-Alkyl Pi-sigma pi-Alkyl Pi-Alkyl	2.95 2.10 3.50 4.54 4.04 4.90 4.95 5.15 6.39
2.	2,4-methylene-cholesterol	LYS82 SER89 TYR203 PHE170 HIS141 LYS85 HIS84	Conventional Hydrogen Bond Conventional Hydrogen Bond Pi-sigma Pi-sigma Pi-sigma Pi-Alkyl Pi-Alkyl	2.10 3.20 4.69 4.40 4.34 5.09 4.34
3.	2,3-Didehydrosomnifericin	LYS85 LYS82 SER173 GLY203 SER89 HIS84 TYR176 PHE177	Conventional Hydrogen bond Conventional Hydrogen bond Conventional Hydrogen bond Conventional Hydrogen bond Carbon Hydrogen bond pi-Alkyl pi-Alkyl pi-Alkyl	2.00 2.10 2.20 3.53 4.68 4.13 5.15 5.97

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