DrugDevCovid19

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

Hesperidin

ID	MW	HBD	HBA
10621	610.6	8	9

RB	NOA	Rings	logP
15	15	5	-0.14

Function

DrugBank ID:

DB04703

Description:

Hesperidin is a flavan-on glycoside found in citrus fruits. [DrugBank]

Targets:

Aurora kinase B (Humans) [DrugBank]

Pharmacodynamics:

Not Available [DrugBank]

Structures

SMILES:

COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O

2D structures:

3D structures:

Docking in target protein

Receptor: ACE2

Docking Site: PPI surface (ACE2:S-glycoprotein)

Ligand: Hesperidin

Vina score: -6.7

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

Step 1 - Target prediction for Hesperidin: SwissTargetPrediction

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

Step 2 - Blind docking for Hesperidin: 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 Hesperidin to perform blind docking.