{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,27]],"date-time":"2026-10-27T07:37:58Z","timestamp":1793086678843,"version":"4.5.0"},"reference-count":31,"publisher":"Wiley","issue":"4","license":[{"start":{"date-parts":[[2026,10,7]],"date-time":"2026-10-07T00:00:00Z","timestamp":1791331200000},"content-version":"vor","delay-in-days":6,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"funder":[{"DOI":"10.13039\/501100022230","name":"Deanship of Scientific Research, Princess Nourah Bint Abdulrahman University","doi-asserted-by":"publisher","award":["RG\u20101445\u20100050"],"award-info":[{"award-number":["RG\u20101445\u20100050"]}],"id":[{"id":"10.13039\/501100022230","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chem Biol Drug Des"],"published-print":{"date-parts":[[2026,10]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    The interaction between c\u2010Myb and the CBP\/p300 KIX domain is a key transcriptional event in acute myeloid leukemia (AML) and represents an attractive target for small\u2010molecule intervention. In this study, we applied an integrated computational\u2013experimental strategy to identify new N\u2010aryl anthranilic acid disruptors of the c\u2010Myb\u2013KIX protein\u2013protein interaction. A scaffold\u2010focused library of 3656 N\u2010aryl anthranilic acid derivatives was filtered, docked to the c\u2010Myb\u2010binding groove of KIX (PDB 2AGH), and the top hits were further evaluated by MD simulations, MM\/PBSA, FEL, and ADMET analyses. This workflow prioritized four hits (C1\u2013C4) for experimental testing. Computational analyses showed that all four compounds remained bound within the \u03b11\/\u03b13 Myb\u2010facing groove, but differed markedly in their predicted effects on the c\u2010Myb\u2013KIX interface. Among them, C3 emerged as the strongest predicted disruptor, whereas C1 was predicted to stabilize the complex. The  analysis further showed that C3 produced the largest destabilizing effect on the c\u2010Myb\u2013KIX interface (+4.57\u2009kcal\/mol), followed by C2 (+2.30\u2009kcal\/mol) and C4 (+1.40\u2009kcal\/mol), whereas C1 stabilized the complex (\u22126.47\u2009kcal\/mol). These predictions were validated by microscale thermophoresis (MST). The binary c\u2010Myb\u2013KIX interaction showed an apparent\n                    <jats:italic>K<\/jats:italic>\n                    <jats:sub>\n                      <jats:italic>d<\/jats:italic>\n                    <\/jats:sub>\n                    of 26.71\u2009\u00b1\u20090.54\u2009\u03bcM, and the compounds inhibited complex formation with IC\n                    <jats:sub>50<\/jats:sub>\n                    values of 99.6\u2009\u00b1\u200920.5\u2009\u03bcM (C1), 54.7\u2009\u00b1\u200922.1\u2009\u03bcM (C2), 16.5\u2009\u00b1\u20090.8\u2009\u03bcM (C3), and 27.2\u2009\u00b1\u20092.7\u2009\u03bcM (C4). Notably, C3 outperformed the reference inhibitor Naphthol AS\u2010E phosphate (28.8\u2009\u00b1\u20093.1\u2009\u03bcM). Overall, these findings identify C3 as a promising lead and establish N\u2010aryl anthranilic acids as a tractable scaffold for targeting the c\u2010Myb\u2013CBP\/p300 KIX interaction.\n                  <\/jats:p>","DOI":"10.1111\/cbdd.70415","type":"journal-article","created":{"date-parts":[[2026,10,8]],"date-time":"2026-10-08T04:27:44Z","timestamp":1791433664000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Targeting a Leukemia\u2010Relevant Protein\u2013Protein Interface: N\u2010Aryl Anthranilic Acids as Disruptors of the c\u2010Myb\u2013\n                    <scp>CBP<\/scp>\n                    \/p300\n                    <scp>KIX<\/scp>\n                    Interaction"],"prefix":"10.1111","volume":"108","author":[{"given":"Haifa E.","family":"Alfassam","sequence":"first","affiliation":[{"name":"Department of Biology, College of Science Princess Nourah bint Abdulrahman University  Riyadh Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1279-9564","authenticated-orcid":false,"given":"Emadeldin M.","family":"Kamel","sequence":"additional","affiliation":[{"name":"Chemistry Department, Faculty of Science Beni\u2010Suef University  Beni\u2010Suef Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sarah I.","family":"Othman","sequence":"additional","affiliation":[{"name":"Department of Biology, College of Science Princess Nourah bint Abdulrahman University  Riyadh Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hanan M.","family":"Alharbi","sequence":"additional","affiliation":[{"name":"Department of Biology, College of Science Princess Nourah bint Abdulrahman University  Riyadh Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hassan A.","family":"Rudayni","sequence":"additional","affiliation":[{"name":"Department of Biology, College of Science Imam Mohammad Ibn Saud Islamic University (IMSIU)  Riyadh Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ahmed A.","family":"Allam","sequence":"additional","affiliation":[{"name":"Department of Biology, College of Science Imam Mohammad Ibn Saud Islamic University (IMSIU)  Riyadh Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Al Mokhtar","family":"Lamsabhi","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica and Institute for Advanced Research in Chemical Science (IAdChem), Facultad de Ciencias M\u00f3dulo 13, Universidad Aut\u00f3noma de Madrid  Madrid Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,10,7]]},"reference":[{"key":"e_1_2_12_2_1","doi-asserted-by":"publisher","DOI":"10.1002\/slct.202402984"},{"key":"e_1_2_12_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2024.140354"},{"key":"e_1_2_12_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.chembiol.2014.09.001"},{"key":"e_1_2_12_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/jm901137j"},{"key":"e_1_2_12_6_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2408420"},{"key":"e_1_2_12_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2005.09.059"},{"key":"e_1_2_12_8_1","unstructured":"Frisch M. 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