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Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121
Author(s) -
Hudson Sean A.,
McLean Kirsty J.,
Surade Sachin,
Yang YongQing,
Leys David,
Ciulli Alessio,
Munro Andrew W.,
Abell Chris
Publication year - 2012
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201202544
Subject(s) - fragment (logic) , mycobacterium tuberculosis , drug discovery , computational biology , cytochrome p450 , tuberculosis , enzyme , information retrieval , computer science , biology , biochemistry , medicine , algorithm , pathology
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.