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

Table 2 Pharmacological profile of the top 10 ligand molecules that were derived from pKCSM, SwissADME and ProTox webserver

Sl. no.	Compounds	Absorption	Distribution	Metabolism	Excretion	Toxicity
Sl. no.	Compounds	Human intestinal absorption	BBB permeation	CYP2D6 inhibitor	Renal OCT2 substrate	AMES test	Hepato-toxicity	Carcinogenicity
1.	Withasomidienone	High	High	No	No	No	No	No	4
2.	2,4-methylene-cholesterol	High	High	No	No	No	No	No	4
3.	Withanolide P	Low	Poor	No	No	No	No	No	4
4.	2,3-Didehydro-somnifericin	High	Moderate	No	No	No	No	No	4
5.	Withanolide A	High	Moderate	No	Yes	No	No	No	2
6.	Withanolide R	High	Moderate	No	Yes	No	No	Yes	2
7.	Solasodine	High	High	No	No	No	Yes	No	2
8.	Withanolide C	High	Poor	No	No	No	No	Yes	2
9.	Withanolide G	High	Poor	No	No	No	No	Yes	4
10.	Withanolide S	Low	Poor	No	No	No	No	No	2

ISSN: 1754-1611