Crystallographic and docking studies of purine nucleoside phosphorylase from Mycobacterium tuberculosis

Rodrigo G. Ducati, Luiz A. Basso, Diógenes S. Santos, Walter F. De Azevedo

Research output: Contribution to journalArticle

24 Scopus citations

Abstract

This work describes for the first time the structure of purine nucleoside phosphorylase from Mycobacterium tuberculosis (MtPNP) in complex with sulfate and its natural substrate, 2′-deoxyguanosine, and its application to virtual screening. We report docking studies of a set of molecules against this structure. Application of polynomial empirical scoring function was able to rank docking solutions with good predicting power which opens the possibility to apply this new criterion to analyze docking solutions and screen small-molecule databases for new chemical entities to inhibit MtPNP.

Original languageEnglish (US)
Pages (from-to)4769-4774
Number of pages6
JournalBioorganic and Medicinal Chemistry
Volume18
Issue number13
DOIs
StatePublished - Jun 7 2010

Keywords

  • 2-Methyl-adenosine
  • Human tuberculosis
  • Polynomial empirical scoring function
  • Purine nucleoside phosphorylase
  • Rational drug design

ASJC Scopus subject areas

  • Biochemistry
  • Molecular Medicine
  • Molecular Biology
  • Pharmaceutical Science
  • Drug Discovery
  • Clinical Biochemistry
  • Organic Chemistry

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