Enzyme kinetics, structural analysis and molecular modeling studies on a series of Schistosoma mansoni PNP inhibitors

Journal of the Brazilian Chemical Society

Matheus P Postigo²  Renata Krogh²  Marcela F Terni²  Humberto M Pereira²  Glaucius Oliva²  Marcelo S Castilho¹  Adriano D Andricopulo² 

[1] ,Universidade de São Paulo Instituto de Física de São Carlos Laboratório de Química Medicinal e ComputacionalSão Carlos SP ,Brazil

关键词: neglected tropical diseases;    schistosomiasis;    enzyme inhibition;    crystal structure;    binding affinity;   

DOI  :  10.1590/S0103-50532011000300024

来源: SciELO

【 摘 要 】

The enzyme purine nucleoside phosphorylase from Schistosoma mansoni (SmPNP) is an attractive molecular target for the development of novel drugs against schistosomiasis, a neglected tropical disease that affects about 200 million people worldwide. In the present work, enzyme kinetic studies were carried out in order to determine the potency and mechanism of inhibition of a series of SmPNP inhibitors. In addition to the biochemical investigations, crystallographic and molecular modeling studies revealed important molecular features for binding affinity towards the target enzyme, leading to the development of structure-activity relationships (SAR).

【 授权许可】

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