DrugDevCovid19

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

Nelfinavir

ID MW HBD HBA
64143  567.844
RB NOA Rings logP
14745.67

Function

DrugBank ID:

DB00220


Description:

Nelfinavir is a potent HIV-1 protease inhibitor. It is used in combination with other antiviral drugs in the treatment of HIV in both adults and children. Nelfinavir inhibits the HIV viral proteinase enzyme which prevents cleavage of the gag-pol polyprotein, resulting in noninfectious, immature viral particles. [DrugBank]

Targets:

HIV-1 protease (Human Immunodeficiency Virus) [DrugBank]

Pharmacodynamics:

Nelfinavir is a protease inhibitor with activity against Human Immunodeficiency Virus Type 1 (HIV-1). Protease inhibitors block the part of HIV called protease. HIV-1 protease is an enzyme required for the proteolytic cleavage of the viral polyprotein precursors into the individual functional proteins found in infectious HIV-1. Nelfinavir binds to the protease active site and inhibits the activity of the enzyme. This inhibition prevents cleavage of the viral polyproteins resulting in the formation of immature non-infectious viral particles. Protease inhibitors are almost always used in combination with at least two other anti-HIV drugs. [DrugBank]

Structures

SMILES:

Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Nelfinavir

Vina score: -8.3

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

Step 1 - Target prediction for Nelfinavir: SwissTargetPrediction

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

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