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


54726191  419.424
RB NOA Rings logP


DrugBank ID:



Dolutegravir is a HIV-1 intergrase inhibitor that blocks the strand transfer step of the integration of the viral genome into the host cell (INSTI).The effect of this drug has no homology in human host cells which gives it an excellent tolerability and minimal toxicity.Dolutegravir was developed by ViiV Healthcare and FDA approved on August 12, 2013.On November 21, 2017, dolutegravir, in combination with rilpivirine, was approved as part of the first complete treatment regimen with only two drugs for the treatment of adults with HIV-1 named Juluca. [DrugBank]


Integrase (Human immunodeficiency virus 1) [DrugBank]


HIV-1 infected subjects on dolutegravir monotherapy demonstrated rapid and dose-dependent reduction of antiviral activity with declines of HIV-1 RNA copies per ml. The antiviral response was maintained for 3 to 4 days after the last dose.3 The sustained response obtained in clinical trials indicates that dolutegravir has a tight binding and longer dissociative half-life providing it a high barrier to resistance.[A31343] The combination therapy (ripivirine and dolutegravir) presented the same viral suppression found in previous three-drug therapies without integrase strand transfer inhibitor mutations or rilpivirine resistance.[L1033] [DrugBank]




2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Dolutegravir

Vina score: -8.8

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

Step 1 - Target prediction for Dolutegravir: SwissTargetPrediction

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

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