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Title |
Virtual Screening of compounds to 1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR) from Plasmodium falciparum |
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Authors |
Kamal Kumar Chaudhary & C.V.S. Siva Prasad* |
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Affiliation |
Division of Applied Sciences & IRCB, Systems Biology lab, Indian Institute of Information Technology Allahabad, Deoghat, Jhalwa, Allahabad 211012, India
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shiva@iiita.ac.in; *Corresponding author
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Article Type |
Hypothesis
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Date |
Received May 15, 2014; Revised May 28, 2014; Accepted May 29, 2014; Published June 30, 2014
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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.
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Keywords |
AAN37254.1, Virtual screening, Molecular Docking, Plasmodium falciparum, Druggability.
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Citation |
Chaudhary & Prasad,
Bioinformation 10(6): 358-364 (2014) |
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Edited by |
P Kangueane
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ISSN |
0973-2063
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Publisher |
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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. |