Application of fragment screening and merging to the discovery of inhibitors of the mycobacterium tuberculosis cytochrome P450 CYP121

Sean A. Hudson; Kirsty J. McLean; Sachin Surade; Yong Qing Yang; David Leys; Alessio Ciulli; Andrew W. Munro; Chris Abell

doi:10.1002/anie.201202544

Application of fragment screening and merging to the discovery of inhibitors of the mycobacterium tuberculosis cytochrome P450 CYP121

Sean A. Hudson, Kirsty J. McLean, Sachin Surade, Yong Qing Yang, David Leys, Alessio Ciulli, Andrew W. Munro, Chris Abell

Research output: Contribution to journal › Article › peer-review

Abstract

Pieces of the puzzle: The first fragment-based approach was used to target cytochrome P450 enzymes (CYPs) for drug development (see scheme). The experiments provide new insights into the binding site of the essential Mycobacterium tuberculosis CYP121 enzyme, and resulted in a promising novel lead compound based on fragment merging. © 2012 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Original language	English
Pages (from-to)	9311-9316
Number of pages	5
Journal	Angewandte Chemie - International Edition
Volume	51
Issue number	37
DOIs	https://doi.org/10.1002/anie.201202544
Publication status	Published - 10 Sep 2012

Keywords

cytochrome P450
drug design
fragment screening
tuberculosis

UN SDGs

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

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10.1002/anie.201202544

CCDC 888913: Experimental Crystal Structure Determination
Hudson, S. A. (Contributor), Mclean, K. (Contributor), Surade, S. (Contributor), Yang, Y. Q. (Contributor), Leys, D. (Contributor), Ciulli, A. (Contributor), Munro, A. (Contributor) & Abell, C. (Contributor), Cambridge Crystallographic Data Centre, 1 Jan 2013
DOI: 10.5517/ccytzmb, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccytzmb&sid=DataCite
Dataset

Cite this

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title = "Application of fragment screening and merging to the discovery of inhibitors of the mycobacterium tuberculosis cytochrome P450 CYP121",

abstract = "Pieces of the puzzle: The first fragment-based approach was used to target cytochrome P450 enzymes (CYPs) for drug development (see scheme). The experiments provide new insights into the binding site of the essential Mycobacterium tuberculosis CYP121 enzyme, and resulted in a promising novel lead compound based on fragment merging. {\textcopyright} 2012 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.",

keywords = "cytochrome P450, drug design, fragment screening, tuberculosis",

author = "Hudson, {Sean A.} and McLean, {Kirsty J.} and Sachin Surade and Yang, {Yong Qing} and David Leys and Alessio Ciulli and Munro, {Andrew W.} and Chris Abell",

year = "2012",

month = sep,

day = "10",

doi = "10.1002/anie.201202544",

language = "English",

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pages = "9311--9316",

journal = "Angewandte Chemie. International Edition",

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TY - JOUR

T1 - Application of fragment screening and merging to the discovery of inhibitors of the mycobacterium tuberculosis cytochrome P450 CYP121

AU - Hudson, Sean A.

AU - McLean, Kirsty J.

AU - Surade, Sachin

AU - Yang, Yong Qing

AU - Leys, David

AU - Ciulli, Alessio

AU - Munro, Andrew W.

AU - Abell, Chris

PY - 2012/9/10

Y1 - 2012/9/10

N2 - Pieces of the puzzle: The first fragment-based approach was used to target cytochrome P450 enzymes (CYPs) for drug development (see scheme). The experiments provide new insights into the binding site of the essential Mycobacterium tuberculosis CYP121 enzyme, and resulted in a promising novel lead compound based on fragment merging. © 2012 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

AB - Pieces of the puzzle: The first fragment-based approach was used to target cytochrome P450 enzymes (CYPs) for drug development (see scheme). The experiments provide new insights into the binding site of the essential Mycobacterium tuberculosis CYP121 enzyme, and resulted in a promising novel lead compound based on fragment merging. © 2012 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

KW - cytochrome P450

KW - drug design

KW - fragment screening

KW - tuberculosis

U2 - 10.1002/anie.201202544

DO - 10.1002/anie.201202544

M3 - Article

VL - 51

SP - 9311

EP - 9316

JO - Angewandte Chemie. International Edition

JF - Angewandte Chemie. International Edition

SN - 1433-7851

IS - 37

ER -

Application of fragment screening and merging to the discovery of inhibitors of the mycobacterium tuberculosis cytochrome P450 CYP121

Abstract

Keywords

UN SDGs

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Datasets

CCDC 888913: Experimental Crystal Structure Determination

Cite this