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Optimization of Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase Based on Group Efficiency Analysis.

Published version
Peer-reviewed

Repository DOI


Type

Article

Change log

Authors

Hung, Alvin W 
Silvestre, H Leonardo 
Wen, Shijun 
George, Guillaume PC 
Boland, Jennifer 

Abstract

Ligand efficiency has proven to be a valuable concept for optimization of leads in the early stages of drug design. Taking this one step further, group efficiency (GE) evaluates the binding efficiency of each appendage of a molecule, further fine-tuning the drug design process. Here, GE analysis is used to systematically improve the potency of inhibitors of Mycobacterium tuberculosis pantothenate synthetase, an important target in tuberculosis therapy. Binding efficiencies were found to be distributed unevenly within a lead molecule derived using a fragment-based approach. Substitution of the less efficient parts of the molecule allowed systematic development of more potent compounds. This method of dissecting and analyzing different groups within a molecule offers a rational and general way of carrying out lead optimization, with potential broad application within drug discovery.

Description

Keywords

Mycobacterium tuberculosis, drug design, fragment-based screening, group efficiency, pantothenate synthetase, Antitubercular Agents, Crystallography, X-Ray, Dose-Response Relationship, Drug, Drug Discovery, Enzyme Inhibitors, Models, Molecular, Molecular Structure, Mycobacterium tuberculosis, Peptide Synthases, Structure-Activity Relationship

Journal Title

ChemMedChem

Conference Name

Journal ISSN

1860-7179
1860-7187

Volume Title

11

Publisher

Wiley
Sponsorship
Engineering and Physical Sciences Research Council (EP/K039520/1)
Biotechnology and Biological Sciences Research Council (BB/D006104/1)
Acknowledgements: This research was supported by the Bill & Melinda Gates Foundation[“Integrated Methods for TB Drug Development(IMTB)” Accelerator Grant], the UK Biotechnology and Biological Sciences Research Council (Grant BB/D006104/1), the Fundação para a Ciência e Tecnologia (PhD sponsorship to H.L.S.), and Homerton College (Junior Research Fellowship to A.C.).