BMC pharmacology · 2011
Towards the development of novel Trypanosoma brucei RNA editing ligase 1 inhibitors.
СтатьяПоддержка NIH: внешняя программаПоддержка исследования: вне правительства СШАПоддержка правительства СШАНазвание и аннотация: Перевод пока не подготовлен
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Durrant Jacob D, McCammon J Andrew
Аннотация
BACKGROUND: Trypanosoma brucei (T. brucei) is an infectious agent for which drug development has been largely neglected. We here use a recently developed computer program called AutoGrow to add interacting molecular fragments to S5, a known inhibitor of the validated T. brucei drug target RNA editing ligase 1, in order to improve its predicted binding affinity.
RESULTS: The proposed binding modes of the resulting compounds mimic that of ATP, the native substrate, and provide insights into novel protein-ligand interactions that may be exploited in future drug-discovery projects.
CONCLUSIONS: We are hopeful that these new predicted inhibitors will aid medicinal chemists in developing novel therapeutics to fight human African trypanosomiasis.
RESULTS: The proposed binding modes of the resulting compounds mimic that of ATP, the native substrate, and provide insights into novel protein-ligand interactions that may be exploited in future drug-discovery projects.
CONCLUSIONS: We are hopeful that these new predicted inhibitors will aid medicinal chemists in developing novel therapeutics to fight human African trypanosomiasis.
Предметные рубрики MeSH
Adenosine TriphosphateAnimalsBinding SitesCarbon-Oxygen LigasesCatalytic DomainCrystallography, X-RayDrug DesignDrug DiscoveryEnzyme InhibitorsHumansMitochondrial ProteinsModels, MolecularMolecular StructureProtein BindingProtein Structure, TertiaryRNA EditingSoftwareTrypanosoma brucei bruceiTrypanosomiasis, African