Computational analysis of Organobismuth compounds and their potential application

OpenBabel is free software, a chemical expert system

4.

Open Bable

mainly used for converting chemical file formats.

Molinspiration miscreen engine allows fast prediction of

biological activity - virtual screening of large collections

5.

Molinspiration

of molecules and selection of molecules with the highest

probability to show biological activity.

SWISS-MODEL is a structural bioinformatics web-server

6.

SPDBV

dedicated to homology modeling of protein 3D structures.

Hex is an interactive protein docking and molecular

7.

Hex Docking Server

superposition program

Identification of Organobismuth Compounds

For identification of organobismuth compounds following procedures were

undertaken:

Sketch the structures of various organobismuth compounds

Structure of various organbismuth compounds which are used as a ligand are drawn

with the help of PUBCHEM project (The resources developed by the Structure

Group of the NCBI Computational Biology Branch (CBB) are freely available to

the public). 2-d as well as 3-d structure were generated using this software, which

was further used in docking. The structures in this study was suggested with the

help of various research papers.

Figure 1. Structure of Human Zinc-Binding Alcohol Dehydrogenase 1 (ZADH1)

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

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