DrugDevCovid19

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

Cyclosporine A

ID MW HBD HBA
5284373  1202.6512
RB NOA Rings logP
162312.92

Function

DrugBank ID:

DB00091


Description:

Cyclosporine is a calcineurin inhibitor known for its immunomodulatory properties that prevent organ transplant rejection and treat various inflammatory and autoimmune conditions. It is isolated from the fungusBeauveria nivea.Initially manufactured by Sandoz and approved for use by the FDA in 1983, cyclosporine is now available in various products by Novartis (previously known as Sandoz). [DrugBank]

Targets:

Calcium signal-modulating cyclophilin ligand (Humans); Calcineurin subunit B type 2 (Humans); Peptidyl-prolyl cis-trans isomerase A (Humans); Peptidyl-prolyl cis-trans isomerase F, mitochondrial (Humans) [DrugBank]

Pharmacodynamics:

Cyclosporine exerts potent immunosuppressive actions on T cells, thereby prolonging survival following organ and bone marrow transplants.23 This drug prevents and controls serious immune-mediated reactions including allograft rejection, graft versus host disease, and inflammatory autoimmune disease.23 [DrugBank]

Structures

SMILES:

C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Cyclosporine A

Vina score: -5.4

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

Step 1 - Target prediction for Cyclosporine A: SwissTargetPrediction

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

Step 2 - Blind docking for Cyclosporine A: 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 Cyclosporine A to perform blind docking.