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Title

Virtual screening of plant derived compounds for aldose reductase inhibition using molecular docking

 

Authors

Naresh Babu Muppalaneni* & Allam Appa Rao

 

Affiliation

C. R. Rao Advanced Institute of Mathematics, Statistics and Computer Science, UoH Campus, Prof. C R Rao Road, Gachibowli, Hyderabad-500046, India.

 

Email

nareshmuppalaneni@gmail.com; *Corresponding author

 

Article Type

Hypothesis

 

Date

Received September 11, 2012; Accepted September 13, 2012; Published October 13, 2012

 

Abstract

The role of the aldose reductase in type 2 diabetes is widely described. Therefore, it is of interest to identify plant derived compounds to inhibit its activity. We studied the protein-ligand interaction of 267 compounds from different parts of seven plants (Allium sativum, Coriandrum sativum, Dacus carota, Murrayyakoneigii, Eucalyptus, Calendula officinalis and Lycopersicon esculentum) with aldose reductase as the target protein. Molecular docking and re-scoring of top ten compounds (using GOLD, AutoDock Vina, eHiTS, PatchDock and MEDock) followed by rank-sum technique identified compound allium38 with high binding affinity for aldose reductase.

 

Keywords

Computer aided drug design, Type 2 diabetes, Molecular docking, Aldose reductase

 

Citation

Muppalaneni & Rao, Bioinformation 8(20): 980-983 (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.