DrugDevCovid19

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

Vitamin B12

ID MW HBD HBA
5311498  1355.41012
RB NOA Rings logP
29288-3.93(WARNING)

Function

DrugBank ID:

DB00115


Description:

Cyanocobalamin (commonly known as Vitamin B12) is a highly complex, essential vitamin, owing its name to the fact that it contains the mineral, cobalt. This vitamin is produced naturally by bacteria, and is necessary for DNA synthesis and cellular energy production. Vitamin B12 has many forms, including the cyano-, methyl-, deoxyadenosyl- and hydroxy-cobalamin forms. Thecyanoform, is the most widely used form in supplements and prescription drugs. Several pharmaceutical forms of cyanocobalamin have been developed, including the tablet, injection, and nasal spray forms. This drug was initially approved by the FDA in 1942. [DrugBank]

Targets:

Methionine synthase (Humans); Methylmalonyl-CoA mutase, mitochondrial (Humans); Methionine synthase reductase (Humans); Methylmalonic aciduria type A protein, mitochondrial (Humans); Methylmalonic aciduria and homocystinuria type C protein (Humans); Methylenetetrahydrofolate reductase (Humans) [DrugBank]

Pharmacodynamics:

General effects [DrugBank]

Structures

SMILES:

C/C1=C2/N=C(/C=C3\N=C(/C(C)=C4\[N-][C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]1[C@@H](CO)O[C@H](n6cnc7cc(C)c(C)cc76)[C@@H]1O)[C@H]5CC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O.[C-]#N.[Co+3]

2D structures:  

3D structures:  

Docking in target protein

Receptor: Mpro

Docking Site: Catalytic pocket

Ligand: Vitamin B12

Vina score: -7.2

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

Step 1 - Target prediction for Vitamin B12: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Vitamin B12 in the SMILES input box.

Step 2 - Blind docking for Vitamin B12: 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 Vitamin B12 to perform blind docking.