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Bioorg Med Chem Lett ; 21(14): 4183-8, 2011 Jul 15.
Artículo en Inglés | MEDLINE | ID: mdl-21684161

RESUMEN

Candidatus Liberibacter asiaticus is the causal agent of Huanglongbing (HLB) disease of citrus. Current management practices have not been able to control HLB and stop the spread of HLB. The current study is focused on screening small molecule inhibitors against SecA protein of Ca. L. asiaticus. Homology modeling, structure based virtual screening and molecular docking methods have been used to find the novel inhibitory compounds against SecA activity at ATP binding region. At 20µm 17 compounds showed >50% inhibition and four compounds had more than 65% inhibition. The most active compound has IC(50) value of 2.5µM. The differences between the activities of the compounds are explained by their inter-molecular interactions at ATP binding site.


Asunto(s)
Adenosina Trifosfatasas/antagonistas & inhibidores , Proteínas Bacterianas/antagonistas & inhibidores , Rhizobiaceae/metabolismo , Bibliotecas de Moléculas Pequeñas/química , Adenosina Trifosfatasas/metabolismo , Proteínas Bacterianas/metabolismo , Sitios de Unión , Simulación por Computador , Diseño de Fármacos , Evaluación Preclínica de Medicamentos , Proteínas de Transporte de Membrana/metabolismo , Canales de Translocación SEC , Proteína SecA , Bibliotecas de Moléculas Pequeñas/farmacología
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