{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T06:41:56Z","timestamp":1788244916163,"version":"build-2803163510"},"reference-count":35,"publisher":"Bentham Science Publishers Ltd.","issue":"10","funder":[{"DOI":"10.13039\/501100004681","name":"Higher Education Commission (HEC), Pakistan, NRPU Project","doi-asserted-by":"publisher","award":["12589"],"award-info":[{"award-number":["12589"]}],"id":[{"id":"10.13039\/501100004681","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004681","name":"Higher Education Commission (HEC), Pakistan, NRPU Project","doi-asserted-by":"publisher","award":["74"],"award-info":[{"award-number":["74"]}],"id":[{"id":"10.13039\/501100004681","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["eurekaselect.com"],"crossmark-restriction":true},"short-container-title":["MC"],"published-print":{"date-parts":[[2023,12]]},"abstract":"<jats:sec>\n<jats:title>Introduction:<\/jats:title>\n<jats:p>Breast cancer is the most common cancer affecting women worldwide,\nincluding Pakistan. More than half of breast cancer patients have hormone-dependent breast cancer,\nwhich is developed due to the over-production of estrogen (the main hormone in breast cancer).<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Methods:<\/jats:title>\n<jats:p>The biosynthesis of estrogen is catalyzed by the aromatase enzyme, which thus serves as a\ntarget for the treatment of breast cancer. During the current study, biochemical, computational, and\nSTD-NMR methods were employed to identify new aromatase inhibitors. A series of phenyl-3-\nbutene-2-one derivatives 1-9 were synthesized and evaluated for human placental aromatase inhibitory\nactivity. Among them, four compounds 2, 3, 4, and 8 showed a moderate to weak inhibitory activity\n(IC50 = 22.6 - 47.9 \u03bcM), as compared to standard aromatase inhibitory drugs, letrozole (IC50 =\n0.0147 \u00b1 1.45 \u03bcM), anastrozole (IC50 = 0.0094 \u00b1 0.91 \u03bcM), and exemestane (IC50 = 0.2 \u00b1 0.032 \u03bcM).\nKinetic studies on two moderate inhibitors, 4 and 8, revealed a competitive- and mixed-type of inhibition,\nrespectively.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Results:<\/jats:title>\n<jats:p>Docking studies on all active compounds indicated their binding adjacent to the heme group\nand interaction with Met374, a critical residue of aromatase. STD-NMR further highlighted the interactions\nof these ligands with the aromatase enzyme.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Conclusion:<\/jats:title>\n<jats:p>STD-NMR-based epitope mapping indicated close proximity of the alkyl chain followed\nby an aromatic ring with the receptor (aromatase). These compounds were also found to be\nnon-cytotoxic against human fibroblast cells (BJ cells). Thus, the current study has identified new\naromatase inhibitors (compounds 4, and 8) for further pre-clinical and clinical research.<\/jats:p>\n<\/jats:sec>","DOI":"10.2174\/1573406419666230330082426","type":"journal-article","created":{"date-parts":[[2023,4,3]],"date-time":"2023-04-03T04:03:36Z","timestamp":1680494616000},"page":"986-1001","update-policy":"https:\/\/doi.org\/10.2174\/bsp_crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["Identification of Non-steroidal Aromatase Inhibitors via In silico and\nIn vitro Studies"],"prefix":"10.2174","volume":"19","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2104-3862","authenticated-orcid":true,"given":"Humaira","family":"Zafar","sequence":"first","affiliation":[{"name":"Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological\nSciences, University of Karachi, Karachi, 75270, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7452-4438","authenticated-orcid":true,"given":"Rabbia","family":"Anis","sequence":"additional","affiliation":[{"name":"Husein Ebrahim Jamal Research, Institute of Chemistry,\nInternational Center for Chemical and Biological Sciences, University of Karachi, Karachi, 75270, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2351-6416","authenticated-orcid":true,"given":"Sana","family":"Hafeez","sequence":"additional","affiliation":[{"name":"Husein Ebrahim Jamal Research, Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi, 75270, Pakistan."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2730-5547","authenticated-orcid":true,"family":"Atia-tul-Wahab","sequence":"additional","affiliation":[{"name":"Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological\nSciences, University of Karachi, Karachi, 75270, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8072-4775","authenticated-orcid":true,"given":"Maria","family":"Aqeel Khan","sequence":"additional","affiliation":[{"name":"Third\nWorld Center for Science and Technology, International Center for Chemical and Biological Sciences, University of\nKarachi, Karachi, 75270, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8092-7639","authenticated-orcid":true,"given":"Fatima","family":"Zehra Basha","sequence":"additional","affiliation":[{"name":"Husein Ebrahim Jamal Research, Institute of Chemistry,\nInternational Center for Chemical and Biological Sciences, University of Karachi, Karachi, 75270, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4292-5821","authenticated-orcid":true,"given":"Innokentiy","family":"Maslennikov","sequence":"additional","affiliation":[{"name":"Chapman University School of Pharmacy, Irvine, California, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2351-6416","authenticated-orcid":true,"given":"Muhammad Iqbal","family":"Choudhary","sequence":"additional","affiliation":[{"name":"Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological\nSciences, University of Karachi, Karachi, 75270, Pakistan"},{"name":"Husein Ebrahim Jamal Research, Institute of Chemistry,\nInternational Center for Chemical and Biological Sciences, University of Karachi, Karachi, 75270, Pakistan"},{"name":"Department of\nBiochemistry, Faculty of Science, King Abdulaziz University, Jeddah, 21589, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"965","reference":[{"key":"ref=1","doi-asserted-by":"publisher","first-page":"5","DOI":"10.3322\/caac.21254","volume":"65","author":"Siegel R.L.","year":"2015","unstructured":"Siegel R.L.; Miller K.D.; Jemal A.; Cancer statistics, 2015. 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