{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,20]],"date-time":"2026-07-20T05:07:47Z","timestamp":1784524067981,"version":"3.55.0"},"reference-count":29,"publisher":"MDPI AG","issue":"9","license":[{"start":{"date-parts":[[2015,9,3]],"date-time":"2015-09-03T00:00:00Z","timestamp":1441238400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>As part of our ongoing efforts to identify natural products with activity against pathogens causing neglected tropical diseases, we are currently performing an extensive screening of natural product (NP) databases against a multitude of protozoan parasite proteins. Within this project, we screened a database of NPs from a commercial supplier, AnalytiCon Discovery (Potsdam, Germany), against Trypanosoma brucei glyceraldehyde-3-phosphate dehydrogenase (TbGAPDH), a glycolytic enzyme whose inhibition deprives the parasite of energy supply. NPs acting as potential inhibitors of the mentioned enzyme were identified using a pharmacophore-based virtual screening and subsequent docking of the identified hits into the active site of interest. In a set of 700 structures chosen for the screening, 13 (1.9%) were predicted to possess significant affinity towards the enzyme and were therefore tested in an in vitro enzyme assay using recombinant TbGAPDH. Nine of these in silico hits (69%) showed significant inhibitory activity at 50 \u00b5M, of which two geranylated benzophenone derivatives proved to be particularly active with IC50 values below 10 \u00b5M. These compounds also showed moderate in vitro activity against T. brucei rhodesiense and may thus represent interesting starting points for further optimization.<\/jats:p>","DOI":"10.3390\/molecules200916154","type":"journal-article","created":{"date-parts":[[2015,9,3]],"date-time":"2015-09-03T10:57:07Z","timestamp":1441277827000},"page":"16154-16169","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":18,"title":["In Silico Identification and in Vitro Activity of Novel Natural Inhibitors of Trypanosoma brucei Glyceraldehyde-3-phosphate-dehydrogenase"],"prefix":"10.3390","volume":"20","author":[{"given":"Fabian","family":"Herrmann","sequence":"first","affiliation":[{"name":"Institut f\u00fcr Pharmazeutische Biologie und Phytochemie (IPBP), University of M\u00fcnster, PharmaCampus, Correnstra\u00dfe 48, M\u00fcnster D-48149, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mairin","family":"Lenz","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Pharmazeutische Biologie und Phytochemie (IPBP), University of M\u00fcnster, PharmaCampus, Correnstra\u00dfe 48, M\u00fcnster D-48149, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0666-2676","authenticated-orcid":false,"given":"Joachim","family":"Jose","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Pharmazeutische und Medizinische Chemie, University of M\u00fcnster, PharmaCampus, Correnstra\u00dfe 48, M\u00fcnster D-48149, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Marcel","family":"Kaiser","sequence":"additional","affiliation":[{"name":"Swiss Tropical and Public Health Institute (Swiss TPH), Socinstra\u00dfe 57, Basel CH-4002, Switzerland"},{"name":"University of Basel, Petersplatz 1, Basel CH-4003, Switzerland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Reto","family":"Brun","sequence":"additional","affiliation":[{"name":"Swiss Tropical and Public Health Institute (Swiss TPH), Socinstra\u00dfe 57, Basel CH-4002, Switzerland"},{"name":"University of Basel, Petersplatz 1, Basel CH-4003, Switzerland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2634-9705","authenticated-orcid":false,"given":"Thomas","family":"Schmidt","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Pharmazeutische Biologie und Phytochemie (IPBP), University of M\u00fcnster, PharmaCampus, Correnstra\u00dfe 48, M\u00fcnster D-48149, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2015,9,3]]},"reference":[{"key":"ref_1","unstructured":"Tissot, P. 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