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


441243  670.856
RB NOA Rings logP


DrugBank ID:



Saquinavir is an HIV-1 protease inhibitor used in combination withritonavirand other antiretrovirals for the treatment of human immunodeficiency virus-1 (HIV-1) infection. In 1995 it became the first protease inhibitor approved by the FDA, followed shortly by ritonavir in 1996, and remains in clinical use today due to a relatively benign adverse effect profile as compared to other antiretroviral therapies.While its efficacy was initially limited by exceptionally poor oral bioavailability (approximately 4%),its current indications require the co-administration of ritonavir - a potent enzyme inhibitor - that increases the bioavailability and subsequent serum concentrations of saquinavir, thus dramatically improving antiviral activity. [DrugBank]


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


Saquinavir exerts its antiviral activity by inhibiting an enzyme critical for the HIV-1 viral lifecycle.6 Like other protease inhibitors, saquinavir has a propensity for participating in drug interactions - use caution when administering saquinavir to patients maintained on other pharmaceutical agents as pharmacodynamic and pharmacokinetic interactions are common.6 Saquinavir is known to increase the QTc-interval in otherwise healthy individuals, and should therefore be used with caution in patients maintained on other QTc-prolonging medications or for whom prolongation of the QTc-interval may be of particular consequence (e.g. patients with pre-existing heart disease).6 Careful and regular monitoring of patient bloodwork is recommended, as saquinavir has been associated with the development of metabolic complications (e.g. diabetes mellitus, hyperlipidemia) and worsening of pre-existing liver disease.6 [DrugBank]




2D structures:  

3D structures:  

Docking in target protein

Receptor: RdRp

Docking Site: Catalytic pocket

Ligand: Saquinavir

Vina score: -7.7

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

Step 1 - Target prediction for Saquinavir: SwissTargetPrediction

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

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