Crystallographic and docking studies of purine nucleoside phosphorylase from Mycobacterium tuberculosis

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

doi:10.1016/j.bmc.2010.05.009

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 journal › Article › peer-review

27 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 language	English (US)
Pages (from-to)	4769-4774
Number of pages	6
Journal	Bioorganic and Medicinal Chemistry
Volume	18
Issue number	13
DOIs	https://doi.org/10.1016/j.bmc.2010.05.009
State	Published - 2010
Externally published	Yes

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

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/j.bmc.2010.05.009

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title = "Crystallographic and docking studies of purine nucleoside phosphorylase from Mycobacterium tuberculosis",

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.",

keywords = "2-Methyl-adenosine, Human tuberculosis, Polynomial empirical scoring function, Purine nucleoside phosphorylase, Rational drug design",

author = "Ducati, {Rodrigo G.} and Basso, {Luiz A.} and Santos, {Di{\'o}genes S.} and {De Azevedo}, {Walter F.}",

note = "Funding Information: This work was supported by Millennium Initiative Program and National Institute of Science and Technology in Tuberculosis (INCT-TB), MCT-CNPq, Ministry of Health—Department of Science and Technology (DECIT)—Secretary of Health Policy (Brazil) to L.A.B., D.S.S., and W.F.A Jr. L.A.B. (CNPq, 520182/99-5), D.S.S. (CNPq, 304051/1975-06), and W.F.A. Jr are Research Career Awardees of the National Research Council of Brazil (CNPq). R.G.D. is a postdoctoral fellow of CNPq. We thank Professor William B. Parker, Southern Research Institute, Birminghan, and Department of Pharmacology and Toxicology, University of Alabama at Birmingham, for his generous gift of 2-methyl-adenosine. ",

year = "2010",

doi = "10.1016/j.bmc.2010.05.009",

language = "English (US)",

volume = "18",

pages = "4769--4774",

journal = "Bioorganic and Medicinal Chemistry",

issn = "0968-0896",

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AU - Ducati, Rodrigo G.

AU - Basso, Luiz A.

AU - Santos, Diógenes S.

AU - De Azevedo, Walter F.

N1 - Funding Information: This work was supported by Millennium Initiative Program and National Institute of Science and Technology in Tuberculosis (INCT-TB), MCT-CNPq, Ministry of Health—Department of Science and Technology (DECIT)—Secretary of Health Policy (Brazil) to L.A.B., D.S.S., and W.F.A Jr. L.A.B. (CNPq, 520182/99-5), D.S.S. (CNPq, 304051/1975-06), and W.F.A. Jr are Research Career Awardees of the National Research Council of Brazil (CNPq). R.G.D. is a postdoctoral fellow of CNPq. We thank Professor William B. Parker, Southern Research Institute, Birminghan, and Department of Pharmacology and Toxicology, University of Alabama at Birmingham, for his generous gift of 2-methyl-adenosine.

PY - 2010

Y1 - 2010

N2 - 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.

AB - 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.

KW - 2-Methyl-adenosine

KW - Human tuberculosis

KW - Polynomial empirical scoring function

KW - Purine nucleoside phosphorylase

KW - Rational drug design

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Crystallographic and docking studies of purine nucleoside phosphorylase from Mycobacterium tuberculosis

Abstract

Keywords

ASJC Scopus subject areas

UN SDGs

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