{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T04:34:28Z","timestamp":1787027668334,"version":"build-2736575974"},"reference-count":42,"publisher":"MDPI AG","issue":"6","license":[{"start":{"date-parts":[[2025,6,5]],"date-time":"2025-06-05T00:00:00Z","timestamp":1749081600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"University of Zagreb"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Biomolecules"],"abstract":"<jats:p>This manuscript reports the synthesis and characterization of 19 novel heterostilbene carbamates, designed as selective butyrylcholinesterase (BChE) inhibitors with potential applications in the treatment of neurodegenerative disorders, particularly Alzheimer\u2019s disease. The compounds were synthesized from resveratrol analogs, and their structures were confirmed by NMR spectroscopy, high-resolution mass spectrometry (HRMS), and single-crystal X-ray diffraction for selected derivatives (compounds 1 and 4). In vitro assays demonstrated high selectivity toward BChE over acetylcholinesterase (AChE), with compound 16 exhibiting exceptional inhibitory activity (IC50 = 26.5 nM). Furthermore, compound 16 showed moderate anti-inflammatory effects by inhibiting LPS-stimulated TNF-\u03b1 production in peripheral blood mononuclear cells. In silico ADME(T) profiling revealed favorable pharmacokinetic properties and low mutagenic potential for the majority of compounds. Molecular docking and molecular dynamics simulations confirmed stable binding interactions within the BChE active site. These results highlight heterostilbene carbamates as promising lead structures for developing novel therapeutic agents targeting neurodegenerative diseases.<\/jats:p>","DOI":"10.3390\/biom15060825","type":"journal-article","created":{"date-parts":[[2025,6,5]],"date-time":"2025-06-05T11:04:06Z","timestamp":1749121446000},"page":"825","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Heterostilbene Carbamates with Selective and Remarkable Butyrylcholinesterase Inhibition: Computational Study and Physico-Chemical Properties"],"prefix":"10.3390","volume":"15","author":[{"given":"Anamarija","family":"Raspudi\u0107","sequence":"first","affiliation":[{"name":"Department of Chemistry, Faculty of Science and Education, University of Mostar, Matice Hrvatske bb, 88 000 Mostar, Bosnia and Herzegovina"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6883-8470","authenticated-orcid":false,"given":"Ilijana","family":"Odak","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Science and Education, University of Mostar, Matice Hrvatske bb, 88 000 Mostar, Bosnia and Herzegovina"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8371-4946","authenticated-orcid":false,"given":"Milena","family":"Mlaki\u0107","sequence":"additional","affiliation":[{"name":"Department of Organic Chemistry, Faculty of Chemical Engineering and Technology, University of Zagreb, Trg Marka Maruli\u0107a 19, HR-10 000 Zagreb, Croatia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Antonija","family":"Jel\u010di\u0107","sequence":"additional","affiliation":[{"name":"Department of Organic Chemistry, Faculty of Chemical Engineering and Technology, University of Zagreb, Trg Marka Maruli\u0107a 19, HR-10 000 Zagreb, Croatia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Karla","family":"Bulava","sequence":"additional","affiliation":[{"name":"Department of Organic Chemistry, Faculty of Chemical Engineering and Technology, University of Zagreb, Trg Marka Maruli\u0107a 19, HR-10 000 Zagreb, Croatia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Karla","family":"Karad\u017ea","sequence":"additional","affiliation":[{"name":"Department of Organic Chemistry, Faculty of Chemical Engineering and Technology, University of Zagreb, Trg Marka Maruli\u0107a 19, HR-10 000 Zagreb, Croatia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6761-876X","authenticated-orcid":false,"given":"Valentina","family":"Mila\u0161inovi\u0107","sequence":"additional","affiliation":[{"name":"Laboratory for Chemical and Biological Crystallography, Division of Physical Chemistry, Ru\u0111er Bo\u0161kovi\u0107 Institute, Bijeni\u010dka Cesta 54, HR-10 000 Zagreb, Croatia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4410-3602","authenticated-orcid":false,"given":"Ivana","family":"\u0160agud","sequence":"additional","affiliation":[{"name":"Croatian Agency for Medicinal Products and Medical Devices, Ksaverska Cesta 4, HR-10 000 Zagreb, Croatia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Paula","family":"Pongrac","sequence":"additional","affiliation":[{"name":"Faculty of Biotechnology and Drug Development, University of Rijeka, Radmile Matej\u010di\u0107 2, HR-51 000 Rijeka, Croatia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Dora","family":"\u0160tefok","sequence":"additional","affiliation":[{"name":"Faculty of Biotechnology and Drug Development, University of Rijeka, Radmile Matej\u010di\u0107 2, HR-51 000 Rijeka, Croatia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5614-5167","authenticated-orcid":false,"given":"Danijela","family":"Bari\u0107","sequence":"additional","affiliation":[{"name":"Group for Computational Life Sciences, Division of Physical Chemistry, Ru\u0111er Bo\u0161kovi\u0107 Institute, Bijeni\u010dka Cesta 54, HR-10 000 Zagreb, Croatia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1563-7261","authenticated-orcid":false,"given":"Irena","family":"\u0160kori\u0107","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Science and Education, University of Mostar, Matice Hrvatske bb, 88 000 Mostar, Bosnia and Herzegovina"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2025,6,5]]},"reference":[{"key":"ref_1","first-page":"3398","article-title":"A Structural Model of Butyrylcholinesterase","volume":"94","author":"Sussman","year":"1997","journal-title":"Proc. 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