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Title

Designing allosteric modulators for active conformational state of m-glutamate G-protein coupled receptors

 

Authors

Ankur Omer & CVS Siva Prasad*

 

Affiliation

Indian Institute of Information Technology Allahabad, Derogate, Jhalwa, Allahabad-211012, India.

 

Email

shiva@iiita.ac.in; *Corresponding author

 

Article Type

Hypothesis

 

Date

Received November 15, 2011; Accepted January 17, 2012; Published February 28, 2012

 

Abstract

G-protein coupled receptors (GPCRs) are found to be attractive drug targets for the treatment of various neuronal diseases. Allosteric modulators have their role in enhancing or suppressing the effect of glutamate on mGluRs. Structure of mGluR1 was generated with the help of Modeller software by considering human B2-adrenergic GPCR protein as template. Structure of various already known drug molecules were used for similarity search in the ZINC database and a large number of similar molecules were obtained, than filtering of these molecules were done by applying drug features. Molecules were screened by Molegro Virtual Docking program and numbers of novel molecules were generated by using LigBuilder software. Finally 16 novel drug candidates were selected, which were showing better results than the seed molecule and previously known modulators. These results will help in designing and synthesis of better drugs against diseases like Epilepsy and Parkinsonís.

 

Keywords

GPCRs, allosteric ligands, homology, modulators, drug features

 

Citation

Omer & Prasad, Bioinformation 8(4): 170-174 (2012)
 

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.