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Fig. 5 | Journal of Biological Engineering

Fig. 5

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

Fig. 5

(I) The dynamics of intramolecular hydrogen bonding over the simulation time of 100 ns. A, B, and C in upper panel represent intramolecular hydrogen bonding of CST protein in presence of selected ligands Withasomidienone, CST-2,4-methylene-cholesterol, and CST-2,3-Didehydrosomnifericin, respectively and in lower panel represent their respective the probability density function distribution. (II) Intermolecular hydrogen bonds between CST and the selected compounds. A, B and C in upper panel represent the hydrogen bonds between protein and ligand in a protein-ligand complex of Withasomidienone, 2,4-methylene-cholesterol, and 2,3-Didehydrosomnifericin, respectively and in lower panel represents their probability density function

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Journal of Biological Engineering

ISSN: 1754-1611