DrugDevCovid19

Tracking the relevant researches of CADD drug development against COVID-19

β-sitosterol

ID	MW	HBD	HBA
222284	414.7	1	1

RB	NOA	Rings	logP
7	1	4	9.34

Function

DrugBank ID:

DB14038

Description:

Active fraction of Solanum trilobatum; reduces side-effects of radiation-induced toxicity. [DrugBank]

Targets:

Not Available [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C

2D structures:

3D structures:

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: β-sitosterol

Vina score: -6.8

Off-target analysis based on ligand similarity (Homo sapiens)

Step 1 - Target prediction for β-sitosterol: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of β-sitosterol in the SMILES input box.

Step 2 - Blind docking for β-sitosterol: CB-Dock

Tips: Click on the link to jump to the 'CB-Dock' webserver. Upload the structure file of target predicted by 'SwissTargetPrediction' and the 2D/3D structure file of β-sitosterol to perform blind docking.