{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,27]],"date-time":"2026-04-27T22:30:46Z","timestamp":1777329046063,"version":"3.51.4"},"reference-count":25,"publisher":"Wiley","issue":"2","license":[{"start":{"date-parts":[[2017,12,29]],"date-time":"2017-12-29T00:00:00Z","timestamp":1514505600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/100007776","name":"Deanship of Academic Research, University of Jordan","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100007776","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004035","name":"Jordan University of Science and Technology","doi-asserted-by":"publisher","award":["136\/2016"],"award-info":[{"award-number":["136\/2016"]}],"id":[{"id":"10.13039\/501100004035","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Drug Development Research"],"published-print":{"date-parts":[[2018,3]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>\n<jats:table-wrap position=\"anchor\">\n\n<jats:table frame=\"hsides\">\n<jats:col\/>\n<jats:tbody>\n<jats:tr>\n<jats:td>Hit, Lead &amp; Candidate Discovery<\/jats:td>\n<\/jats:tr>\n<\/jats:tbody>\n<\/jats:table>\n<\/jats:table-wrap><\/jats:p><jats:p>Glyoxalase\u2010I (Glo\u2010I) enzyme has emerged as a potential target for cancer treatment. Several classes of natural products including coumarins and flavonoids have shown remarkable Glo\u2010I inhibitory activity. In the present study, computational and experimental approaches were used to explore the structure\u2013activity relationships of a panel of 24 flavonoids as inhibitors of the Glo\u20101 enzyme. Scutellarein with an IC<jats:sub>50<\/jats:sub> value of 2.04 \u03bcM was identified as the most potent inhibitor among the series studied. Di\u2010 or tri\u2010hydroxylation of the benzene rings A and B accompanied with a C2\/C3 double bond in ring C were identified as essential structural features for enzyme inhibition. Moreover, the ketol system showed a minor role in the inhibitory power of these compounds. The structure\u2010activity relationships revealed in this study had deepened our understanding of the Glo\u2010I inhibitory activities of flavonoids and opened the door for further exploration of this promising compound class.<\/jats:p>","DOI":"10.1002\/ddr.21421","type":"journal-article","created":{"date-parts":[[2017,12,29]],"date-time":"2017-12-29T03:26:45Z","timestamp":1514518005000},"page":"58-69","source":"Crossref","is-referenced-by-count":18,"title":["Computational and experimental exploration of the structure\u2013activity relationships of flavonoids as potent glyoxalase\u2010I inhibitors"],"prefix":"10.1002","volume":"79","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8350-900X","authenticated-orcid":false,"given":"Qosay A.","family":"Al\u2010Balas","sequence":"first","affiliation":[{"name":"Department of Medicinal Chemistry and Pharmacognosy Jordan University of Science and Technology Irbid 22110 Jordan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mohammad A.","family":"Hassan","sequence":"additional","affiliation":[{"name":"Department of Medicinal Chemistry and Pharmacognosy Jordan University of Science and Technology Irbid 22110 Jordan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Nizar A.","family":"Al\u2010Shar'i","sequence":"additional","affiliation":[{"name":"Department of Medicinal Chemistry and Pharmacognosy Jordan University of Science and Technology Irbid 22110 Jordan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Tamam","family":"El\u2010Elimat","sequence":"additional","affiliation":[{"name":"Department of Medicinal Chemistry and Pharmacognosy Jordan University of Science and Technology Irbid 22110 Jordan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ammar M.","family":"Almaaytah","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Technology Jordan University of Science and Technology Irbid 22110 Jordan"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2017,12,29]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules171213740"},{"key":"e_1_2_8_3_1","doi-asserted-by":"crossref","first-page":"2623","DOI":"10.2147\/DDDT.S110997","article-title":"Novel glyoxalase\u2010I inhibitors possessing a \u201czinc\u2010binding feature\u201d as potential anticancer agents","volume":"10","author":"Al\u2010Balas Q. 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