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Strong aromatase inhibitors including flavones, flavanones, resveratrol, and oleuropein, with activities comparable to that of the reference anti\u2010aromatase drug aminoglutethimide, were identified. Through the application of molecular modeling techniques based on grid\u2010independent descriptors and molecular interaction fields, the major physicochemical features associated with inhibitory activity were disclosed, and a putative virtual active site of aromatase was proposed. Docking of the inhibitors into a 3D homology model structure of the enzyme defined a common binding mode for the small molecules under investigation. The good correlation between computational and biological results provides the first rationalization of the anti\u2010aromatase activity of polyphenolic compounds. Moreover, the information generated in this approach should be further exploited for the design of new aromatase inhibitors.<\/jats:p>","DOI":"10.1002\/cmdc.200700149","type":"journal-article","created":{"date-parts":[[2007,10,1]],"date-time":"2007-10-01T11:18:45Z","timestamp":1191237525000},"page":"1750-1762","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":27,"title":["Combining Computational and Biochemical Studies for a Rationale on the Anti\u2010Aromatase Activity of Natural Polyphenols"],"prefix":"10.1002","volume":"2","author":[{"given":"Marco\u2005A.\u2005C.","family":"Neves","sequence":"first","affiliation":[]},{"given":"Teresa\u2005C.\u2005P.","family":"Dinis","sequence":"additional","affiliation":[]},{"given":"Giorgio","family":"Colombo","sequence":"additional","affiliation":[]},{"given":"M.\u2005Luisa","family":"S\u00e1\u2005e\u2005Melo","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2007,11,29]]},"reference":[{"doi-asserted-by":"publisher","key":"e_1_2_6_1_2","DOI":"10.3322\/canjclin.56.2.106"},{"doi-asserted-by":"publisher","key":"e_1_2_6_2_2","DOI":"10.1016\/j.canlet.2006.10.021"},{"doi-asserted-by":"publisher","key":"e_1_2_6_3_2","DOI":"10.1016\/S0960-0760(03)00364-9"},{"doi-asserted-by":"publisher","key":"e_1_2_6_4_2","DOI":"10.1056\/NEJMra023246"},{"doi-asserted-by":"publisher","key":"e_1_2_6_5_2","DOI":"10.1126\/science.6474163"},{"doi-asserted-by":"publisher","key":"e_1_2_6_6_2","DOI":"10.1111\/j.1753-4887.1998.tb01670.x"},{"doi-asserted-by":"publisher","key":"e_1_2_6_7_2","DOI":"10.1016\/S0955-2863(02)00229-2"},{"doi-asserted-by":"publisher","key":"e_1_2_6_8_2","DOI":"10.1016\/0891-5849(95)02227-9"},{"doi-asserted-by":"publisher","key":"e_1_2_6_9_2","DOI":"10.1093\/jn\/133.10.3275S"},{"doi-asserted-by":"publisher","key":"e_1_2_6_10_2","DOI":"10.1016\/j.bbrc.2005.06.161"},{"doi-asserted-by":"publisher","key":"e_1_2_6_11_2","DOI":"10.1016\/j.bcp.2006.02.009"},{"doi-asserted-by":"publisher","key":"e_1_2_6_12_2","DOI":"10.1016\/j.antiviral.2005.02.005"},{"key":"e_1_2_6_13_2","first-page":"43","volume":"93","author":"Aziz N. 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