• Users Online: 180
  • Print this page
  • Email this page
ORIGINAL ARTICLE
Year : 2012  |  Volume : 1  |  Issue : 4  |  Page : 163-173

Molecular docking assessment of pyridone derivatives as glucokinase activators


1 Division of Animal Biotechnology, Department of Zoology, Sri Venkateswara University, Tirupati, India
2 Department of Biotechnology, Sri Venkateswara Institute of Medical Sciences, Tirupati, India
3 Department of Pharmacology and Toxicology, University of Kansas, Lawrence, Kansas, USA

Correspondence Address:
M Bhaskar
Division of Animal Biotechnology, Department of Zoology, Sri Venkateswara University, Tirupati 517 502
India
Login to access the Email id

Source of Support: None, Conflict of Interest: None


Rights and PermissionsRights and Permissions

Background: Mutations in glucokinase (GK) gene results in maturity onset diabetes of the young 2 (MODY2). It has been observed that GK activators (GKAs) can activate GK structure and promote glucose phosphorylation and bring blood glucose levels to normal condition. The present study is aimed to identify the binding mode of pyridone derivatives (PDs) as GKAs through molecular docking study. Methods: GK structure was retrieved from the Protein Data Bank (PDB), protonated and energy minimized. A database was constructed with 29 PDs and docked into the allosteric site specified with Y61, R63, S69 and Y215 residues using Molecular Operating Environment (MOE) software. Docking conformations were generated using triangle match algorithm and ranked by London dG scoring function. The binding orientations and strength of interactions were evaluated by ligand interaction module of MOE. Results: Molecular docking of 29 PDs in allosteric site of GK gave reliable docking scores, interestingly arene cationic interactions were observed with the compounds PD1, PD12, PD20 and PD21. R63 residue of allosteric site played a predominant role in binding with PDs. Conclusions: PDs can be potentially useful agents in future management strategies of type 2 diabetes mellitus.


[PDF]*
Print this article     Email this article
 Next article
 Previous article
 Table of Contents

 Similar in PUBMED
   Search Pubmed for
   Search in Google Scholar for
 Related articles
 Citation Manager
 Access Statistics
 Reader Comments
 Email Alert *
 Add to My List *
 * Requires registration (Free)
 

 Article Access Statistics
    Viewed33    
    Printed8    
    Emailed0    
    PDF Downloaded14    
    Comments [Add]    

Recommend this journal