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Aldose reductase (AR), an important component that may be involved in the schistosome antioxidant defense system, is predicted as a potential drug target.<\/jats:p>\n          <\/jats:sec>\n          <jats:sec>\n            <jats:title>Methods<\/jats:title>\n            <jats:p>The tertiary structure of <jats:italic>Schistosoma japonicum<\/jats:italic> AR (<jats:italic>Sj<\/jats:italic> AR) was obtained through X-ray diffraction method and then its potential inhibitors were identified from the Maybridge HitFinder library by virtual screening based on this structural model. The effects of these identified compounds on cultured adult worms were evaluated by observing mobility, morphological changes and mortality. To verify that <jats:italic>Sj<\/jats:italic> AR was indeed the target of these identified compounds, their effects on recombinant <jats:italic>Sj<\/jats:italic> AR (r<jats:italic>Sj<\/jats:italic> AR) enzymatic activity were assessed. The cytotoxicity analysis was performed with three types of human cell lines using a Cell Counting Kit-8.<\/jats:p>\n          <\/jats:sec>\n          <jats:sec>\n            <jats:title>Results<\/jats:title>\n            <jats:p>We firstly resolved the <jats:italic>Sj<\/jats:italic> AR structure and identified 10 potential inhibitors based on this structural model. Further <jats:italic>in vitro<\/jats:italic> experiments showed that one of the compounds, renamed as AR9, exhibited significant inhibition in the activity of cultured worms as well as inhibition of enzymatic activity of r<jats:italic>Sj<\/jats:italic> AR protein. Cytotoxicity analysis revealed that AR9 had relatively low toxicity towards host cells.<\/jats:p>\n          <\/jats:sec>\n          <jats:sec>\n            <jats:title>Conclusions<\/jats:title>\n            <jats:p>The work presented here bridges the gap between virtual screening and experimental validation, providing an effective and economical strategy for the development of new anti-parasitic drugs. Additionally, this study also found that AR9 may become a new potential lead compound for developing novel antischistosomal drugs against parasite AR.<\/jats:p>\n          <\/jats:sec>","DOI":"10.1186\/1756-3305-6-162","type":"journal-article","created":{"date-parts":[[2013,6,5]],"date-time":"2013-06-05T04:21:43Z","timestamp":1370406103000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":14,"title":["Aldose reductase from Schistosoma japonicum: crystallization and structure-based inhibitor screening for discovering antischistosomal lead compounds"],"prefix":"10.1186","volume":"6","author":[{"given":"Jian","family":"Liu","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"David H","family":"Dyer","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jingdong","family":"Cheng","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jipeng","family":"Wang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Shuqi","family":"Wang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zhong","family":"Yang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xiaoning","family":"Wang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Wei","family":"Hu","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2013,6,5]]},"reference":[{"issue":"9652","key":"971_CR1","doi-asserted-by":"publisher","first-page":"1793","DOI":"10.1016\/S0140-6736(08)61358-6","volume":"372","author":"L Wang","year":"2008","unstructured":"Wang L, Utzinger J, Zhou XN: Schistosomiasis control: experiences and lessons from China. 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