期刊
JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY
卷 35, 期 1, 页码 21-30出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/14756366.2019.1677638
关键词
Chagas; carbonic anhydrase; virtual screening; sulphamides; sodium cyclamate; acesulphame
资金
- Agencia de Promocion Cientifica y Tecnologica [PICT 2013-0520]
- CONICET
- Universidad Nacional de La Plata, Argentina
Trypanosoma cruzi carbonic anhydrase (TcCA) has recently emerged as an interesting target for the design of new compounds to treat Chagas disease. In this study we report the results of a structure-based virtual screening campaign to identify novel and selective TcCA inhibitors. The combination of properly validated computational methodologies such as comparative modelling, molecular dynamics and docking simulations allowed us to find high potency hits, with K-I values in the nanomolar range. The compounds also showed trypanocidal effects against T. cruzi epimastigotes and trypomastigotes. All the candidates are selective for inhibiting TcCA over the human isoform CA II, which is encouraging in terms of possible therapeutic safety and efficacy.
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