{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,13]],"date-time":"2026-05-13T16:23:04Z","timestamp":1778689384700,"version":"3.51.4"},"reference-count":44,"publisher":"MDPI AG","issue":"24","license":[{"start":{"date-parts":[[2022,12,9]],"date-time":"2022-12-09T00:00:00Z","timestamp":1670544000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Deanship of Scientific Research, King Abdulaziz University, Jeddah, Saudi Arabia","award":["G: 176-662-1443"],"award-info":[{"award-number":["G: 176-662-1443"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>A series of hydrazine-1-carbothioamides derivatives (3a\u20133j) were synthesized and analyzed for inhibitory potential towards bovine carbonic anhydrase II (b-CA II) and 15-lipoxygenase (15-LOX). Interestingly, four derivatives, 3b, 3d, 3g, and 3j, were found to be selective inhibitors of CA II, while other derivatives exhibited CA II and 15-LOX inhibition. In silico studies of the most potent inhibitors of both b-CA II and 15-LOX were carried out to find the possible binding mode of compounds in their active site. Furthermore, MD simulation results confirmed that these ligands are stably bound to the two targets, while the binding energy further confirmed the inhibitory effects of the 3h compound. As these compounds may have a role in particular diseases, the reported compounds are of great relevance for future applications in the field of medicinal chemistry.<\/jats:p>","DOI":"10.3390\/molecules27248723","type":"journal-article","created":{"date-parts":[[2022,12,9]],"date-time":"2022-12-09T06:14:00Z","timestamp":1670566440000},"page":"8723","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Synthesis, Biological Evaluation, and Molecular Dynamics of Carbothioamides Derivatives as Carbonic Anhydrase II and 15-Lipoxygenase Inhibitors"],"prefix":"10.3390","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0748-0129","authenticated-orcid":false,"given":"Pervaiz Ali","family":"Channar","sequence":"first","affiliation":[{"name":"Department of Basic sciences and Humanities, Faculty of Information Sciences and Humanities, Dawood University of Engineering and Technology, Karachi 74800, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3165-929X","authenticated-orcid":false,"given":"Rima D.","family":"Alharthy","sequence":"additional","affiliation":[{"name":"Chemistry Department, Faculty of Science and Arts, King Abdulaziz University, Rabigh 21911, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8516-7234","authenticated-orcid":false,"given":"Syeda Abida","family":"Ejaz","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry, Faculty of Pharmacy, The Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7112-9296","authenticated-orcid":false,"given":"Aamer","family":"Saeed","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Quaid-I-Azam University, Islamabad 45320, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8971-133X","authenticated-orcid":false,"given":"Jamshed","family":"Iqbal","sequence":"additional","affiliation":[{"name":"Center for Advanced Drug Research, COMSATS University Islamabad, Abbottabad Campus, Abbottabad 22060, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2022,12,9]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1389","DOI":"10.2174\/138955709789957422","article-title":"\u03b1-N-heterocyclic thiosemicarbazone derivatives as potential antitumor agents: A structure-activity relationships approach","volume":"9","author":"Matesanz","year":"2009","journal-title":"Mini-Rev. 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