Virtual Screening of compounds to 1-deoxy-Dxylulose 5-phosphate reductoisomerase (DXR) from Plasmodium falciparum

The 1-deoxy-D-xylulose 5-phosphate reductoisomerase (DXR) protein (Gen Bank ID {"type":"entrez-protein","attrs":{"text":"AAN37254.1","term_id":"23497715","term_text":"AAN37254.1"}}AAN37254.1) from Plasmodium falciparum is apotential drug target. Therefore, it is of interest to screen DXR against a virtual library of compounds (at the ZINC database) forpotential binders as possible inhibitors. This exercise helped to choose 10 top ranking molecules with ZINC00200163 [N-(2,2dimethoxy ethyl)-6-methyl-2, 3, 4, 9-tetrahydro-1H-carbazol-1-amine] a having good fit (-6.43 KJ/mol binding energy) with the targetprotein. Thus, ZINC00200163 is identified as a potential molecule for further comprehensive characterization and in-depthanalysis.