Lal et al.

Binding Action of Organobismuth Compounds

Binding action of Organobismuth compounds were studied wih the help of an

online docking server which is known as Hex Docking server.

In the field of molecular modelling, docking is a method which predicts the

preferred orientation of one molecule to a second when bound to each other to

form a stable compound and thus is used to predict strength of association or

binding affinity between protein and ligand molecule.

HEX protein docking server was used for docking purposes.

First of all the hex protein docking server was opened and the receptor (on which

the given compound will attach itself) pdb has to be selected. Which in this study

is taken as 2VNA (Structure of Human Zinc-Binding Alcohol Dehydrogenase 1

(ZADH1).

Now the pdb file of Ligand (the compound suggested) was selected one by one.

After which next is clicked, which gave the result i.e. docking energy for various

organobismuth compounds suggested in this study.

Results and Discussion

Generation of Library of Organobismuth Compounds

Ligand library was generated with the help of PUBCHEM project (The resources

developed by the Structure Group of the NCBI Computational Biology Branch

(CBB).

Both 2-D and 3-D structures were generated which are as follows:

S.N

Ligand

2-D Structure

3-D Structure

Pentavalent

(C F ) Bi(NR )

6 5 3

2 2

Compounds

-NR ₂ =

1. C 36 H 10 BiCl 2 F 15 N 2 O 6

2. C 34 H 6 BiBr 2 F 15 N 2 O 4

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International Journal of Bioinformatics and Biological Sciences : v.2 n.3&4. Dec. 2014