Home           Contact us           FAQs           
 
   Journal Page   |   Aims & Scope   |   Author Guideline   |   Editorial Board   |   Search
    Abstract
2010 (Vol. 2, Issue: 2)
Article Information:

Molecular Modeling Evaluation of the Antimalarial Activity of Artemisinin Analogues: Molecular Docking and Rescoring using Prime/MM-GBSA Approach

Mani Srivastava, Harvinder Singh and Pradeep Kumar Naik
Corresponding Author:  Pradeep Kumar Naik 

Key words:  Artemisinin, molecular docking, prime/MM-GBSA, virtual screening, , ,
Vol. 2 , (2): Page No: 83-102
Submitted Accepted Published
2009 July, 11 2009 July,24 2010 March, 10
Abstract:

Artemisinin, a class of sesquiterpene endoperoxide, has been the objective of numerous studies to prepare better and safer anti-malarial drugs. A library of artemisinin analogues has been designed consisting of 144 analogues. The combined approaches of docking-molecular mechanics based on generalized Born/surface area (MM-GBSA) solvation model showed that artemisinin and its structural derivatives approach haem by pointing O1 and O2 at the endoperoxide linkage toward the iron center, a mechanism that is controlled by steric hindrance. A linear correlation was observed between the O-Fe distance and Glide score and binding free energy w ith correlation coefficient (R2) of 0.658 and 0.707. Quantitative structure activity relationships were developed between the anti-malarial activity (pIC50) of these compounds and molecular descriptors like docking score and binding free energy. Using Glide score and binding free energy the R2 were found in the range of 0.763 to 0.734 and 0.718 to 0.786 indicating that the predictive capabilities of the models were acceptable. Low level of root means square error for the majority of inhibitors which establish the docking and prime/MM-GBSA based prediction model as an efficient tool for generating more potent and specific inhibitors of haem by testing rationally designed lead compounds based on artemisinin derivatives.
Abstract PDF HTML
  Cite this Reference:
Mani Srivastava, Harvinder Singh and Pradeep Kumar Naik, 2010. Molecular Modeling Evaluation of the Antimalarial Activity of Artemisinin Analogues: Molecular Docking and Rescoring using Prime/MM-GBSA Approach.  , 2(2): Page No: 83-102.
    Advertise with us
 
ISSN (Online):  2041-0778
ISSN (Print):   2041-076X
Submit Manuscript
   Current Information
   Sales & Services
   Contact Information
  Executive Managing Editor
  Email: admin@maxwellsci.com
  Publishing Editor
  Email: support@maxwellsci.com
  Account Manager
  Email: faisalm@maxwellsci.com
  Journal Editor
  Email: admin@maxwellsci.com
  Press Department
  Email: press@maxwellsci.com
Home  |  Contact us  |  About us  |  Privacy Policy
Copyright © 2009. MAXWELL Science Publication, a division of MAXWELLl Scientific Organization. All rights reserved