{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,11]],"date-time":"2026-10-11T02:37:28Z","timestamp":1791686248358,"version":"4.3.4"},"reference-count":61,"publisher":"MDPI AG","issue":"11","license":[{"start":{"date-parts":[[2024,5,21]],"date-time":"2024-05-21T00:00:00Z","timestamp":1716249600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["31471807"],"award-info":[{"award-number":["31471807"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Herbicides are useful tools for managing weeds and promoting food production and sustainable agriculture. In this study, we report on the development of a novel class of lipophilic pyrimidine-biphenyl (PMB) herbicides. Firstly, three PMBs, Ia, IIa, and IIIa, were rationally designed via a scaffold hopping strategy and were determined to inhibit acetohydroxyacid synthase (AHAS). Computational simulation was carried out to investigate the molecular basis for the efficiency of PMBs against AHAS. With a rational binding mode, and the highest in vitro as well as in vivo potency, Ia was identified as a preferable hit. Furthermore, these integrated analyses guided the design of eighteen new PMBs, which were synthesized via a one-step Suzuki\u2013Miyaura cross-coupling reaction. These new PMBs, Iba-ic, were more effective in post-emergence control of grass weeds compared with Ia. Interestingly, six of the PMBs displayed 98\u2013100% inhibition in the control of grass weeds at 750 g ai\/ha. Remarkably, Ica exhibited \u2265 80% control against grass weeds at 187.5 g ai\/ha. Overall, our comprehensive and systematic investigation revealed that a structurally distinct class of lipophilic PMB herbicides, which pair excellent herbicidal activities with new interactions with AHAS, represent a noteworthy development in the pursuit of sustainable weed control solutions.<\/jats:p>","DOI":"10.3390\/molecules29112409","type":"journal-article","created":{"date-parts":[[2024,5,21]],"date-time":"2024-05-21T05:40:47Z","timestamp":1716270047000},"page":"2409","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Discovery of a New Class of Lipophilic Pyrimidine-Biphenyl Herbicides Using an Integrated Experimental-Computational Approach"],"prefix":"10.3390","volume":"29","author":[{"given":"Yitao","family":"Yan","sequence":"first","affiliation":[{"name":"Department of Chemistry, Zhejiang University, Hangzhou 310058, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2258-1072","authenticated-orcid":false,"given":"Yinglu","family":"Chen","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Zhejiang University, Hangzhou 310058, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hanxian","family":"Hu","sequence":"additional","affiliation":[{"name":"School of Physics, Zhejiang University, Hangzhou 310027, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Youwei","family":"Jiang","sequence":"additional","affiliation":[{"name":"Hangzhou Jingyinkang Biological Technology Co., Ltd., Hangzhou 311110, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7141-6244","authenticated-orcid":false,"given":"Zhengzhong","family":"Kang","sequence":"additional","affiliation":[{"name":"Beijing Life Science Academy, Beijing 102200, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jun","family":"Wu","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Zhejiang University, Hangzhou 310058, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2024,5,21]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"3870","DOI":"10.6023\/cjoc202205022","article-title":"Design, Synthesis and Insecticidal Activities of Pyridyl Thiazole Diamide Compounds","volume":"42","author":"Chen","year":"2022","journal-title":"Chin. 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