{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,5]],"date-time":"2026-08-05T00:55:11Z","timestamp":1785891311455,"version":"3.56.0"},"reference-count":34,"publisher":"MDPI AG","issue":"9","license":[{"start":{"date-parts":[[2018,8,23]],"date-time":"2018-08-23T00:00:00Z","timestamp":1534982400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"National Nature Science Foundation of China","award":["31471786"],"award-info":[{"award-number":["31471786"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Transketolase (TKL) plays a key role in plant photosynthesis and has been predicted to be a potent herbicide target. Homology modeling and molecular dynamics simulation were used to construct a target protein model. A target-based virtual screening was developed to discover novel potential transketolase inhibitors. Based on the receptor transketolase 1 and a target-based virtual screening combined with structural similarity, six new compounds were selected from the ZINC database. Among the structural leads, a new compound ZINC12007063 was identified as a novel inhibitor of weeds. Two novel series of carboxylic amide derivatives were synthesized, and their structures were rationally identified by NMR and HRMS. Biological evaluation of the herbicidal and antifungal activities indicated that the compounds 4u and 8h were the most potent herbicidal agents, and they also showed potent fungicidal activity with a relatively broad-spectrum. ZINC12007063 was identified as a lead compound of potential transketolase inhibitors, 4u and 8h which has the herbicidal and antifungal activities were synthesized based on ZINC12007063. This study lays a foundation for the discovery of new pesticides.<\/jats:p>","DOI":"10.3390\/molecules23092116","type":"journal-article","created":{"date-parts":[[2018,8,23]],"date-time":"2018-08-23T03:00:46Z","timestamp":1534993246000},"page":"2116","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":30,"title":["Structure-Based Discovery and Synthesis of Potential Transketolase Inhibitors"],"prefix":"10.3390","volume":"23","author":[{"given":"Jingqian","family":"Huo","sequence":"first","affiliation":[{"name":"College of Plant Protection, Agricultural University of Hebei, Baoding 071001, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0383-097X","authenticated-orcid":false,"given":"Bin","family":"Zhao","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Elemento-Organic Chemistry, College of Chemistry, Nankai University, No. 94, Weijin Road, Nankai District, Tianjin 300071, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhe","family":"Zhang","sequence":"additional","affiliation":[{"name":"College of Plant Protection, Agricultural University of Hebei, Baoding 071001, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jihong","family":"Xing","sequence":"additional","affiliation":[{"name":"College of Life Science, Agricultural University of Hebei, Baoding 071000, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jinlin","family":"Zhang","sequence":"additional","affiliation":[{"name":"College of Plant Protection, Agricultural University of Hebei, Baoding 071001, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jingao","family":"Dong","sequence":"additional","affiliation":[{"name":"College of Plant Protection, Agricultural University of Hebei, Baoding 071001, China"},{"name":"College of Life Science, Agricultural University of Hebei, Baoding 071000, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5565-0949","authenticated-orcid":false,"given":"Zhijin","family":"Fan","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Elemento-Organic Chemistry, College of Chemistry, Nankai University, No. 94, Weijin Road, Nankai District, Tianjin 300071, China"},{"name":"Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Nankai University, Tianjin 300071, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2018,8,23]]},"reference":[{"key":"ref_1","first-page":"399","article-title":"Herbicide activity of monosulfuron and its mode of action","volume":"17","author":"Fan","year":"2005","journal-title":"J. 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