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


92727  628.844
RB NOA Rings logP


DrugBank ID:



Lopinavir is an antiretroviral protease inhibitor used in combination with other antiretrovirals in the treatment of HIV-1 infection.Lopinavir is marketed and administered exclusively in combination withritonavir- this combination, first marketed by Abbott under the brand name Kaletra in 2000, is necessary due to lopinavir's poor oral bioavailability and extensive biotransformation. Ritonavir is a potent inhibitor of the enzymes responsible for lopinavir metabolism, and its co-administration "boosts" lopinavir exposure and improves antiviral activity.Like many other protease inhibitors (e.g.saquinavir,nelfinavir), lopinavir is a peptidomimetic molecule - it contains a hydroxyethylene scaffold that mimics the peptide linkage typically targeted by the HIV-1 protease enzyme but which itself cannot be cleaved, thus preventing the activity of the HIV-1 protease.Lopinavir is currently under investigation in combination with ritonavir for the treatment of COVID-19 caused by SARS-CoV-2. [DrugBank]


Human immunodeficiency virus type 1 protease (Human immunodeficiency virus 1) [DrugBank]


Lopinavir inhibits the activity of an enzyme critical for the HIV viral lifecycle.7 It has a moderate duration of action necessitating once or twice daily dosing.7 Lopinavir, like other protease inhibitors, has a propensity for participating in drug interactions - use caution when administering lopinavir to patients maintained on other pharmaceutical agents as pharmacodynamic and pharmacokinetic interactions are common. Fatal hepatotoxicity and pancreatitis have been noted in patients undergoing therapy with lopinavir and patients with an increased baseline risk of these events should be monitored closely throughout therapy.7 [DrugBank]




2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Lopinavir

Vina score: -8

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

Step 1 - Target prediction for Lopinavir: SwissTargetPrediction

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

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