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


969516  368.424
RB NOA Rings logP


DrugBank ID:



Curcumin, also known as diferuloylmethane, is an active component in the golden spice turmeric (Curcuma longa) and inCurcuma xanthorrhiza oil. It is a highly pleiotropic molecule that exhibits antibacterial, anti-inflammatory, hypoglycemic, antioxidant, wound-healing, and antimicrobial activities. Due to these properties, curcumin has been investigated for the treatment and supportive care of clinical conditions including proteinuria, breast cancer, multiple myeloma, depression, and Non Small Cell Lung Cancer (NSCLC). Despite proven efficacy against numerous experimental models, poor bioavailability due to poor absorption, rapid metabolism, and rapid systemic elimination have been shown to limit the therapeutic efficacy of curcumin. Curcumin is under investigation for the treatment and supportive care of various clinical conditions including mucositis, rectal cancer, prostate cancer, chronic schizophrenia, and Mild Cognitive Impairment (MCI). [DrugBank]


Peroxisome proliferator-activated receptor gamma (Humans); Vitamin D3 receptor (Humans); Multidrug resistance-associated protein 5 (Humans); Carbonyl reductase [NADPH] 1 (Humans); Glutathione S-transferase P (Humans) [DrugBank]


Intravenous application of 25 mg/kg bw curcumin to rats resulted in an increase in bile flow by 80 and 120% 3. In the rat model of inflammation, curcumin was shown to inhibit edema formation. In nude mouse that had been injected subcutaneously with prostate cancer cells, administration of curcumin caused a marked decrease in the extent of cell proliferation, a significant increase of apoptosis and micro-vessel density 3. Curcumin may exert choleretic effects by increasing biliary excretion of bile salts, cholesterol, and bilirubin, as well as increasing bile solubility 3. Curcumin inhibited arachidonic acid-induced platelet aggregation in vitro 3. [DrugBank]




2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Curcumin

Vina score: -7.3

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

Step 1 - Target prediction for Curcumin: SwissTargetPrediction

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

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