In silico drug design of potential novel anti malarial agents.

摘要

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 o (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.