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Title

Virtual Screening of compounds from Tabernaemontana divaricata for potential anti-bacterial activity

 

Authors

Rashmi Rekha Gogoi1, Dhrubajyoti Gogoi2* & Rajib Lochan Bezbaruah2

 

Affiliation

1Centre for Bioinformatics Studies, Dibrugarh University, Dibrugarh, Assam; 2DBT-Bioinformatics Infrastructure Facility, Biotechnology Division, CSIR-North East Institute of Science and Technology, Jorhat, Assam

 

Email

dhruba.bio.du@gmail.com; *Corresponding author

 

Article Type

Hypothesis

 

Date

Received December 12, 2013; Revised December 18, 2013; Accepted December 19, 2013; Published March 19, 2014

 

Abstract

Virtual Screening and Molecular Docking analysis for Tabernaemontana divaricata derived 66 Law Molecular Weight Compounds (LMW) was conducted and to identified and predicted novel molecules as a inhibitor of Streptococcus pneumonia. The investigation has revealed several compounds with optimum binding towards Penicillin-binding proteins, Sialidases, Aspartate beta-semialdehide dehydrogenase cell membrane protein of Streptococcus pneumonia. Docking results were computed in term of binding energy, ligand efficiency and number of hydrogen bonding. Apparicine (-5.14), 5-Hydroxyvoaphylline (-4.78), Voacangine (-4.7), 19-Hydroxycoronaridine (-4.44) and Coronaridine (-4.72) are identified as most suitable to bind with N-acetylglucosamine-1-phosphate uridyltransferase receptor. Ervaticine (-6.33), Ibogamine (-6.15), Methylvoaphylline (-5.74) and Coronaridine hydroxyindolenine (-5.32) has showed novel binding against the penicillin-binding proteins. Ervaticine (-6.42), 5-oxo-11-hydroxy voaphylline (-6.18), Conolobine B (-6.02) has found optimum binding against the active site of NanB sialidase of Streptococcus pneumonia. The compounds 3S-Cyanocoronaridine (-6.71), 19-Epivoacristine (-5.48) and Ervaticine(-5.45) interacting with aspartate beta-semialdehide and found suitable with least docking score.

 

Keywords

Virtual Screening, Docking, Hydrogen bonding, Streptococcus pneumonia.

 

Citation

Gogoi et al. Bioinformation 10(3): 152-156 (2014)

 

Edited by

P Kangueane

 

ISSN

0973-2063

 

Publisher

Biomedical Informatics

 

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.