In silico drug design of potential novel anti malarial agents

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Title: In silico drug design of potential novel anti malarial agents
Author: Thovarai, Vishal
Abstract: This thesis project incorporates the principles of rational and computer aided drug design in the quest for an improved anti-malarial agent. The target, a pathway for isoprenoid biosynthesis (the deoxy-D-xylulose-5-phosphate (DOXP) pathway) occurs in the parasite plastid – the apicoplast, and among the factors that make it an excellent target for an anti-malarial agent is its uniqueness from the pathway in the host, thus accounting for its specificity and low toxicity. A library of 18 potential anti malarial analogues/ ligands were designed and tested in silico against the receptor using molecular docking. The analogue L ο (omicron) - {3-[acetyl(hydroxy)amino]-1-hydroxypropyl} phosphonic acid was found to be the most promising anti malarial analogue and it may be worthwhile to subject the molecule to further analysis and comprehensive evaluation.
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Date: 2009-02

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