alexa Plasmodium vivax 1-deoxy-D-xylulose-5-phosphate synthase: HomologyModeling, Domain Swapping,and Virtual Screening | OMICS International | Abstract
ISSN: 2153-0602

Journal of Data Mining in Genomics & Proteomics
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Special Issue Article

Plasmodium vivax 1-deoxy-D-xylulose-5-phosphate synthase: HomologyModeling, Domain Swapping,and Virtual Screening

Divya Ramamoorthy, Sumit Handa, David J Merkler and Wayne C Guida*

Department of Chemistry, University of South Florida, USA

*Corresponding Author:
Wayne C Guida
Professor, Department of Chemistry
University of South Florida
4202 E fowler Avenue, Tampa, Fl 33620, USA
Tel: 727-452-2986
E-mail: [email protected]

Received Date: June 25, 2014; Accepted Date: July 30, 2014; Published Date: August 08, 2014

Citation: Ramamoorthy D, Handa S, Merkler DJ, Guida WC (2014) Plasmodium vivax 1-deoxy-D-xylulose-5-phosphate synthase: Homology Modeling, Domain Swapping, and Virtual Screening. J Data Mining Genomics Proteomics S1:003. doi: 10.4172/2153-0602.S1-003

Copyright: © 2014 Ramamoorthy D, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

Abstract

 Structure-based computational approaches are needed to model proteins in the absence of any crystal structures and identify protein-ligand interactions. Biochemical pathways that exist in microorganisms but absent in humans serve as excellent targets for antimicrobial drug design. The Non-Mevalonate Pathway (NMP) is one such pathway that is present in all intra-erythrocytic stages of Plasmodium and could serve as a target for anti-malarial drug design and development. The first enzyme of the pathway, DXS (1-deoxy-D-xylulose-5-phosphate synthase) is the rate limiting enzyme and is also important for the biosynthesis of pyridoxal and thiamine. In the absence of available crystal structures, our aim was to develop homology models for Plasmodium DXS, which could provide insight into the structural features of this enzyme and its likely binding to ligands. Initial models were built using the PRIME module of Schrödinger Suite 2010 and then refined using MacroModel energy minimization. Analyses were also carried out using bioinformatics tools to predict domain swapping in Plasmodium DXS. This study should prove useful in the design and development of novel anti-malarial therapeutics.

 

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