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Title

Virtual Screening of compounds to 1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR) from Plasmodium falciparum

 

Authors

Kamal Kumar Chaudhary & C.V.S. Siva Prasad*

 

Affiliation

Division of Applied Sciences & IRCB, Systems Biology lab, Indian Institute of Information Technology Allahabad, Deoghat, Jhalwa, Allahabad 211012, India

 

Email

shiva@iiita.ac.in; *Corresponding author

 

Article Type

Hypothesis

 

Date

Received May 15, 2014; Revised May 28, 2014; Accepted May 29, 2014; Published June 30, 2014

 

Abstract

The 1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR) protein (Gen Bank ID AAN37254.1) from Plasmodium falciparum is a potential drug target. Therefore, it is of interest to screen DXR against a virtual library of compounds (at the ZINC database) for potential binders as possible inhibitors. This exercise helped to choose 10 top ranking molecules with ZINC00200163 [N-(2,2di methoxy ethyl)-6-methyl-2, 3, 4, 9-tetrahydro-1H-carbazol-1-amine] a having good fit (-6.43 KJ/mol binding energy) with the target protein. Thus, ZINC00200163 is identified as a potential molecule for further comprehensive characterization and in-depth analysis.

 

Keywords

AAN37254.1, Virtual screening, Molecular Docking, Plasmodium falciparum, Druggability.

 

Citation

Chaudhary & Prasad, Bioinformation 10(6): 358-364 (2014)
 

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.