{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,20]],"date-time":"2026-09-20T02:42:24Z","timestamp":1789872144411,"version":"4.0.1"},"reference-count":62,"publisher":"Portland Press Ltd.","issue":"1","license":[{"start":{"date-parts":[[2025,12,22]],"date-time":"2025-12-22T00:00:00Z","timestamp":1766361600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["portlandpress.com"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2026,1,21]]},"abstract":"<jats:p>To identify novel tyrosinase inhibitors, a series of isocryptolepine \u2018aza\u2019 type acyl thiourea analogs (6a\u20136h) were designed and synthesized using a multistep strategy. Spectroscopic methods including FTIR, UV\u2013vis, 1H NMR, 13C NMR, and EI-MS were utilized for detailed analysis of compounds. Their tyrosinase inhibitory activities were evaluated in vitro, demonstrating superior potency compared with kojic acid (IC50 = 16.83 \u00b1 1.162 \u03bcM). The synthesized compounds exhibited IC50 values ranging from 0.832 \u00b1 0.03 to 7.945 \u00b1 0.63 \u03bcM, with compound 6g emerging as the most potent inhibitor (IC50 = 0.832 \u00b1 0.03 \u03bcM). Kinetic studies revealed competitive inhibition by compound 6g, highlighting its potential as a lead candidate for treating tyrosinase-mediated hyperpigmentation. Additional evaluations showed that these compounds also effectively inhibited other enzymes involved in cancer progression, indicating their broad therapeutic potential. Molecular modeling studies against the tyrosinase enzyme (PDB: 4OUA) confirmed strong binding interactions, while structure-activity relationship analyses provided insights into their inhibitory mechanisms. Geometry optimization of the compounds, supporting their favorable molecular properties. Drug-likeness evaluations further validated the potential of these analogs as promising anti-tyrosinase agents. Overall, this study establishes compound 6g and its analogs as compelling candidates for further development in hyperpigmentation and cancer therapeutics.<\/jats:p>","DOI":"10.1042\/bsr20253519","type":"journal-article","created":{"date-parts":[[2025,12,22]],"date-time":"2025-12-22T18:45:16Z","timestamp":1766429116000},"update-policy":"https:\/\/doi.org\/10.1042\/crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Design, synthesis, and anticancer activity of novel isocryptolepine \u2018aza\u2019 type acyl thiourea derivatives via combined experimental and computational approach"],"prefix":"10.1042","volume":"46","author":[{"given":"Ammara","family":"Fayyaz","sequence":"first","affiliation":[{"name":"1Department of Pharmaceutical Chemistry, Faculty of Pharmacy, The Islamia University of Bahawalpur, 63100, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8516-7234","authenticated-orcid":false,"given":"Syeda Abida","family":"Ejaz","sequence":"additional","affiliation":[{"name":"1Department of Pharmaceutical Chemistry, Faculty of Pharmacy, The Islamia University of Bahawalpur, 63100, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Atteeque","family":"Ahmed","sequence":"additional","affiliation":[{"name":"2Sulaiman Bin Abdullah Aba Al-Khail-Centre for Interdisciplinary Research in Basic Sciences (SA-CIRBS), International Islamic University, Islamabad, 44000, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0748-0129","authenticated-orcid":false,"given":"Pervaiz Ali","family":"Channar","sequence":"additional","affiliation":[{"name":"3Department of Basic Science and Humanities, Faculty of Basic and Allied Sciences, Dawood University of Engineering and Technology, Karachi, 74800, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Saira","family":"Afzal","sequence":"additional","affiliation":[{"name":"4Faculty of Pharmacy, The University of Lahore, Lahore, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rabail","family":"Ujan","sequence":"additional","affiliation":[{"name":"5Department of MRC Liaquat, University of Medical & Health Sciences Jamshoro, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7112-9296","authenticated-orcid":false,"given":"Aamer","family":"Saeed","sequence":"additional","affiliation":[{"name":"6Department of Chemistry, Quaid-I-Azam University, Islamabad, 45320, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rifhat","family":"Bibi","sequence":"additional","affiliation":[{"name":"7Fatima Jinnah Women University Rawalpindi, Rawalpindi, 46000, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bshra A.","family":"Alsfouk","sequence":"additional","affiliation":[{"name":"8Department of Pharmaceutical Sciences, College of Pharmacy, Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qamar","family":"Abbas","sequence":"additional","affiliation":[{"name":"9Department of Biology, College of Science, University of Bahrain, Sakhir, 32038, Bahrain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Reshma","family":"Sahito","sequence":"additional","affiliation":[{"name":"10Department of Zoology University of Sindh, Jamshoro, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Michael","family":"Bolte","sequence":"additional","affiliation":[{"name":"11Department Chemie, Institut fuer Anorganische ChemieJ.-W.-Goethe-UniversitaetMax-von-Laue-Str. 7D-60438 Frankfurt\/Main, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tuncer","family":"H\u00f6kelek","sequence":"additional","affiliation":[{"name":"12Department of Physics, Faculty of Engineering, Hacettepe University, Beytepe-Ankara, Ankara, 06800, Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"288","published-online":{"date-parts":[[2026,1,8]]},"reference":[{"key":"2026012110115330400_BSR-2025-3519C1","doi-asserted-by":"crossref","first-page":"3842","DOI":"10.1021\/jf304609j","article-title":"Effective inhibition of skin cancer, tyrosinase, and antioxidative properties by astaxanthin and astaxanthin esters from the green alga Haematococcus pluvialis","volume":"61","author":"Rao","year":"2013","journal-title":"J. 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