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


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RB NOA Rings logP


DrugBank ID:



Triflusal is a 2-acetoxy-4-trifluoromethylbenzoic acid and it is an aspirin chemically-related molecule but not a derivative. The benefits of this agent are the lack of action over the arachidonic acid pathway, the driven production of nitric oxide and the increase of cyclic nucleotide concentration on endothelial cells. The latest translates into the expansion of peripheral blood vessels.It is very important as a secondary prevention of ischemic stroke by offering a lower risk of bleeding.It was developed by J. Uriach and Company and even though it is commercialized in different countries it is not approved by the FDA, EMA or HealthCanada. [DrugBank]


Prostaglandin G/H synthase 1 (Humans); Nuclear factor NF-kappa-B p105 subunit (Humans); Nitric oxide synthase, inducible (Humans); cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Humans) [DrugBank]


Triflusal is an antithrombotic anticoagulant. It irreversibly inhibits the production of thromboxane-B2 in platelets by acetylating cycloxygenase-1. Triflusal affects many other targets such as NF kappa B, which is a gene expression regulatory factor for cycloxygenase-a and cytokines. Numerous studies comparing the efficacy and safety profile (i.e. systemic hemorrhage) between triflusal and acetylsalsylic acid has shown either no significant difference or a better effacy and safety profile for triflusal. Triflusal has been shown to protect cerebral tissue due to its inhibition of lipid peroxidation resulting from anoxia-reoxygenation.1 [DrugBank]




2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Triflusal

Vina score: -5.8

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

Step 1 - Target prediction for Triflusal: SwissTargetPrediction

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

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