Table of Contents    
ARTICLE
Year : 2011  |  Volume : 2  |  Issue : 3  |  Page : 71  

Computer aided screening of natural antimicrobials against putative drug targets of Helicobacter pylori 26695- an In silico drug designing approach


1 Department of Biotechnology, PES Institute of Technology, Bangalore, India
2 RV College of Engineering, Bangalore, India

Date of Web Publication26-May-2012

Correspondence Address:
Biplab Bhattacharjee
Department of Biotechnology, PES Institute of Technology, Bangalore
India
Login to access the Email id

Source of Support: None, Conflict of Interest: None


Rights and PermissionsRights and Permissions

How to cite this article:
Bhattacharjee B, Chatterjee J, Jacob P, Murthy V K. Computer aided screening of natural antimicrobials against putative drug targets of Helicobacter pylori 26695- an In silico drug designing approach. J Nat Sc Biol Med 2011;2, Suppl S1:71

How to cite this URL:
Bhattacharjee B, Chatterjee J, Jacob P, Murthy V K. Computer aided screening of natural antimicrobials against putative drug targets of Helicobacter pylori 26695- an In silico drug designing approach. J Nat Sc Biol Med [serial online] 2011 [cited 2020 Mar 29];2, Suppl S1:71. Available from: http://www.jnsbm.org/text.asp?2011/2/3/71/95840

Helicobacter Pylori is a bacterium that causes a chronic low-level inflammation of the stomach lining and is strongly linked to the development of duodenal and gastric ulcers and, stomach cancer. Current treatment is based on multi-drug regimes including acid suppression and antimicrobials. However, rising antimicrobial resistance against many of these drugs increases the desire for new antibiotics. The availability of the complete sequence information of Helicobacter Pylori 26695 proteome (1997) has made it possible to carry out the in silico analysis of its genome for identification of potential drug targets. Past research studies have predicted 8 putative drug targets for Helicobacter pylori. Screening of functional inhibitors against these novel putative drug targets may result in discovery of novel therapeutic compounds that can be effective against the bacteria. The putative drug target structures were not available in PDB. Molecular modeling using Modeller 9v7 was done to generate the modeled structures of these drug targets. Further validation of the structures was done using PROCHECK server & Ramachandran plot showed good percentage of amino acids in the favorable region. About 1200 natural antimicrobials obeying the Lipinski's rule of 5 were screened against 8 modeled putative drug targets. Ligand-protein interactions were predicted using docking software AutodockVina and Quantum3.3.0. The antimicrobials showing better docking score than the standard antibiotics Amoxicillin & Levofloxacin were further evaluated for hydrogen-bond interactions with the amino acids of the binding pocket of the target protein using Swiss pdb Viewer. IC50 values of the best natural antimicrobials were determined using Quantum 3.3.0. ADME TOX Webbox was used to obtain toxicity, absorption, distribution and metabolism data of these compounds. Five naturally occurring antimicrobial compounds namely humulone, vitexin, capsaicin, colchicine and alpinumisoflavone showed greater binding affinity and better IC50 values for the putative drug targets than the commercial antibiotics. Their high ligand binding affinity to the putative targets introduces the prospect for their use in antimicrobial applications. Vitexin, an apigenin flavone glycoside, found in the passion flower Vitex agnus-castus & Phyllostachys nigra bamboo leaves showed the best docking scores and IC50 values for all the 8 putative drug targets. Further research in vivo and in vitro on the antimicrobial activity of Vitexin has to be performed to concrete the evidence of its therapeutic role against Helicobacter pylori infections.




 

Top
  
 
  Search
 
    Similar in PUBMED
   Search Pubmed for
   Search in Google Scholar for
    Access Statistics
    Email Alert *
    Add to My List *
* Registration required (free)  

 
  In this article

 Article Access Statistics
    Viewed982    
    Printed63    
    Emailed0    
    PDF Downloaded187    
    Comments [Add]    

Recommend this journal