title: Virtual Screening of compounds to 1-deoxy-Dxylulose 5-phosphate reductoisomerase (DXR) from Plasmodium falciparum.
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.
authors.affiliation: Division of Applied Sciences & IRCB, Systems Biology lab, Indian Institute of Information Technology Allahabad, Deoghat, Jhalwa, Allahabad 211012, India.
authors.forename: Kamal Kumar
authors.initials: KK
authors.lastname: Chaudhary
authors.affiliation: Division of Applied Sciences & IRCB, Systems Biology lab, Indian Institute of Information Technology Allahabad, Deoghat, Jhalwa, Allahabad 211012, India.
authors.forename: C V S Siva
authors.initials: CV
authors.lastname: Prasad
keywords: AAN37254.1; Druggability; Molecular Docking; Plasmodium falciparum; Virtual screening
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