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.
Highlights
Plasmodium falciparum is a protozoan parasite, and one of the species of Plasmodium that causes malaria disease in humans [1]
Objective of this study is to identify potential drug target as well as novel inhibitors for treatment of malaria
In this work methylderythritol 4-phosphate (MEP) pathway is taken into consideration which is absent in humans but plays essential roles into mosquitoes. 1-deoxy-D-xylulose 5phosphate reductoisomerase (DXR) is a fundamental enzyme of MEP pathway and described as target of fosmidomycin drug of malaria [6]
Summary
Plasmodium falciparum is a protozoan parasite, and one of the species of Plasmodium that causes malaria disease in humans [1]. 1-deoxy-D-xylulose 5phosphate reductoisomerase (DXR) is a fundamental enzyme of MEP pathway and described as target of fosmidomycin drug of malaria [6]. Ligand-binding sites give key information about drug designing process through computational and Structural analysis [7]. Protein preparation The Open Eye module “Make Receptor” prepares the protein structure as receptor site for virtual screening of ligands.
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