{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,20]],"date-time":"2026-05-20T03:57:42Z","timestamp":1779249462930,"version":"3.51.4"},"reference-count":74,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2025,8,1]],"date-time":"2025-08-01T00:00:00Z","timestamp":1754006400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2025,8,1]],"date-time":"2025-08-01T00:00:00Z","timestamp":1754006400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2025,8,1]],"date-time":"2025-08-01T00:00:00Z","timestamp":1754006400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2025,8,1]],"date-time":"2025-08-01T00:00:00Z","timestamp":1754006400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2025,8,1]],"date-time":"2025-08-01T00:00:00Z","timestamp":1754006400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2025,8,1]],"date-time":"2025-08-01T00:00:00Z","timestamp":1754006400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2025,8,1]],"date-time":"2025-08-01T00:00:00Z","timestamp":1754006400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100021778","name":"National Agency for the Promotion of Research Technological Development and Innovation","doi-asserted-by":"publisher","award":["PICT-2018- 2471"],"award-info":[{"award-number":["PICT-2018- 2471"]}],"id":[{"id":"10.13039\/501100021778","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100021778","name":"National Agency for the Promotion of Research Technological Development and Innovation","doi-asserted-by":"publisher","award":["PICT 2020 SERIE A- 01187"],"award-info":[{"award-number":["PICT 2020 SERIE A- 01187"]}],"id":[{"id":"10.13039\/501100021778","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100020884","name":"National Agency for Research and Development","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100020884","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002923","name":"National Scientific and Technical Research Council","doi-asserted-by":"publisher","award":["PIP 2021-2024 GI 11220200100834CO"],"award-info":[{"award-number":["PIP 2021-2024 GI 11220200100834CO"]}],"id":[{"id":"10.13039\/501100002923","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002923","name":"National Scientific and Technical Research Council","doi-asserted-by":"publisher","award":["PIP-2021-2023-11220200101665"],"award-info":[{"award-number":["PIP-2021-2023-11220200101665"]}],"id":[{"id":"10.13039\/501100002923","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002850","name":"Fondo Nacional de Desarrollo Cient\u00edfico y Tecnol\u00f3gico","doi-asserted-by":"publisher","award":["1250920"],"award-info":[{"award-number":["1250920"]}],"id":[{"id":"10.13039\/501100002850","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100005740","name":"Universidad Nacional del Sur","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100005740","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003074","name":"Agencia Nacional de Promoci\u00f3n Cient\u00edfica y Tecnol\u00f3gica","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100003074","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100007869","name":"National University of the South General Secretariat of Science and Technology","doi-asserted-by":"publisher","award":["PGI 24\/Q106"],"award-info":[{"award-number":["PGI 24\/Q106"]}],"id":[{"id":"10.13039\/501100007869","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100007869","name":"National University of the South General Secretariat of Science and Technology","doi-asserted-by":"publisher","award":["PGI-UNS 24\/Q141"],"award-info":[{"award-number":["PGI-UNS 24\/Q141"]}],"id":[{"id":"10.13039\/501100007869","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Bioorganic Chemistry"],"published-print":{"date-parts":[[2025,8]]},"DOI":"10.1016\/j.bioorg.2025.108643","type":"journal-article","created":{"date-parts":[[2025,5,30]],"date-time":"2025-05-30T16:09:26Z","timestamp":1748621366000},"page":"108643","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":2,"special_numbering":"C","title":["Dual cholinesterase inhibition by lactam-1,2,3-triazole hybrids: A click chemistry approach for drug discovery"],"prefix":"10.1016","volume":"163","author":[{"given":"Valeria","family":"Cavallaro","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Esteban E.","family":"Bjerg","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Maximiliano","family":"Rojas","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Fabi\u00e1n","family":"Santana-Romo","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ana P.","family":"Murray","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Gabriel","family":"Radivoy","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yorley","family":"Duarte","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Flavia C.","family":"Zacconi","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yanina","family":"Moglie","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"78","reference":[{"issue":"2024","key":"10.1016\/j.bioorg.2025.108643_bb0010","first-page":"3708","article-title":"Alzheimer's disease facts and figures","volume":"20","author":"Alzheimer's Association","year":"2024","journal-title":"Alzheimers Dement."},{"key":"10.1016\/j.bioorg.2025.108643_bb0015","doi-asserted-by":"crossref","DOI":"10.1016\/j.nbd.2019.104481","article-title":"Aging, lifestyle and dementia","volume":"130","author":"Wahl","year":"2019","journal-title":"Neurobiol. Dis."},{"key":"10.1016\/j.bioorg.2025.108643_bb0020","doi-asserted-by":"crossref","first-page":"268","DOI":"10.1177\/153331750101600512","article-title":"Extrapyramidal symptoms and signs in Alzheimer's disease: prevalence and correlation with the first symptom","volume":"16","author":"Solaki","year":"2001","journal-title":"Am. J. Alzheimers Dis."},{"key":"10.1016\/j.bioorg.2025.108643_bb0025","doi-asserted-by":"crossref","DOI":"10.1016\/j.ejmech.2024.116569","article-title":"New insights into butyrylcholinesterase: pharmaceutical applications, selective inhibitors and multitarget-directed ligands","volume":"275","author":"Sun","year":"2024","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.bioorg.2025.108643_bb0030","first-page":"62","article-title":"Amyloid\u2013cholinesterase interactions: implications for Alzheimer\u2019s disease","volume":"36","author":"Inestrosa","year":"2008","journal-title":"Bioorg. Chem."},{"key":"10.1016\/j.bioorg.2025.108643_bb0035","doi-asserted-by":"crossref","first-page":"1816","DOI":"10.3390\/molecules27061816","article-title":"Role of cholinergic signaling in Alzheimer's disease","volume":"27","author":"Chen","year":"2022","journal-title":"Molecules"},{"key":"10.1016\/j.bioorg.2025.108643_bb0040","doi-asserted-by":"crossref","first-page":"101","DOI":"10.1017\/S1461145705005833","article-title":"Targeting acetylcholinesterase and Butyrylcholinesterase in dementia","volume":"9","author":"Lane","year":"2006","journal-title":"Int. J. Neuropsychopharmacol."},{"key":"10.1016\/j.bioorg.2025.108643_bb0045","doi-asserted-by":"crossref","first-page":"178","DOI":"10.1192\/apt.bp.106.002725","article-title":"Cardiovascular monitoring with acetylcholinesterase inhibitors: a clinical protocol","volume":"13","author":"Rowland","year":"2007","journal-title":"Adv. Psychiatr. Treat."},{"key":"10.1016\/j.bioorg.2025.108643_bb0050","doi-asserted-by":"crossref","first-page":"472","DOI":"10.3389\/fnins.2019.00472","article-title":"Meta-analysis of randomized controlled trials on the efficacy and safety of donepezil, Galantamine, Rivastigmine, and Memantine for the treatment of Alzheimer's disease","volume":"13","author":"Li","year":"2019","journal-title":"Front. Neurosci."},{"key":"10.1016\/j.bioorg.2025.108643_bb0055","first-page":"1479","article-title":"Cholinesterase inhibitors as Alzheimer's therapeutics","volume":"20","author":"Sharma","year":"2019","journal-title":"Mol. Med. Rep."},{"key":"10.1016\/j.bioorg.2025.108643_bb0060","series-title":"Cholinesterase inhibitors. In: StatPearls. StatPearls Publishing, Treasure Island (FL)","author":"Singh","year":"2025"},{"key":"10.1016\/j.bioorg.2025.108643_bb0065","first-page":"9049","article-title":"Multitarget strategies in Alzheimer\u2019s disease: advantages and challenges","volume":"25","author":"Santos","year":"2024","journal-title":"Int. J. Mol. Sci."},{"key":"10.1016\/j.bioorg.2025.108643_bb0070","doi-asserted-by":"crossref","DOI":"10.1016\/j.bioorg.2024.107785","article-title":"Design, synthesis and bioactivity evaluation of triazole antifungal drugs with phenylthiophene structure","volume":"153","author":"Wu","year":"2024","journal-title":"Bioorg. Chem."},{"key":"10.1016\/j.bioorg.2025.108643_bb0075","doi-asserted-by":"crossref","DOI":"10.1016\/j.bioorg.2019.103519","article-title":"Design and synthesis of newer 1,3,4-oxadiazole and 1,2,4-triazole based Topsentin analogues as anti-proliferative agent targeting tubulin","volume":"95","author":"Naaz","year":"2020","journal-title":"Bioorg. Chem."},{"key":"10.1016\/j.bioorg.2025.108643_bb0080","first-page":"866","article-title":"Synthesis and biological evaluation of 1,2,3-triazole tethered thymol-1,3,4-oxadiazole derivatives as anticancer and antimicrobial agents","volume":"14","author":"Almalki","year":"2021","journal-title":"Bioorg. Chem."},{"key":"10.1016\/j.bioorg.2025.108643_bb0085","doi-asserted-by":"crossref","DOI":"10.1016\/j.ejphar.2021.173877","article-title":"\u0392-Lactam antibiotics to tame down molecular pathways of Alzheimer's disease","volume":"895","author":"Kumari","year":"2021","journal-title":"Eur. J. Pharmacol."},{"key":"10.1016\/j.bioorg.2025.108643_bb0090","doi-asserted-by":"crossref","first-page":"3971","DOI":"10.2174\/1381612822666160518141650","article-title":"Heterocyclic scaffolds for the treatment of Alzheimer\u2019s disease","volume":"22","author":"Martorana","year":"2016","journal-title":"Curr. Pharm. Des."},{"key":"10.1016\/j.bioorg.2025.108643_bb0095","first-page":"1621","article-title":"Naturally occurring cholinesterase inhibitors from plants, fungi, algae, and animals: a review of the most effective inhibitors reported in 2012\u20132022","volume":"22","author":"Murray","year":"2024","journal-title":"Curr. Top. Med. Chem."},{"key":"10.1016\/j.bioorg.2025.108643_bb0100","first-page":"1614","article-title":"Cholinesterase inhibitors in the treatment of neurodegenerative diseases","volume":"19","author":"Bajda","year":"2021","journal-title":"Curr. Neuropharmacol."},{"key":"10.1016\/j.bioorg.2025.108643_bb0105","series-title":"Natural Product-Based Synthetic Drug Molecules in Alzheimer\u2019s Disease","year":"2023"},{"key":"10.1016\/j.bioorg.2025.108643_bb0110","doi-asserted-by":"crossref","first-page":"223","DOI":"10.1186\/s13065-024-01340-x","article-title":"Novel pyrrole based triazole moiety as therapeutic hybrid: synthesis, characterization and anti-Alzheimer potential with molecular mechanism of protein ligand profile","volume":"18","author":"Khan","year":"2024","journal-title":"BMC Chem."},{"key":"10.1016\/j.bioorg.2025.108643_bb0115","doi-asserted-by":"crossref","first-page":"99","DOI":"10.1007\/s00706-023-03143-7","article-title":"A practical synthesis for the key intermediate of apixaban","volume":"155","author":"Dong","year":"2024","journal-title":"Monatsh. Chem."},{"key":"10.1016\/j.bioorg.2025.108643_bb0120","doi-asserted-by":"crossref","first-page":"457","DOI":"10.1021\/acs.oprd.7b00373","article-title":"A short review on synthetic advances toward the synthesis of rufinamide, an antiepileptic drug","volume":"22","author":"Padmaja","year":"2018","journal-title":"Org. Process. Res. Dev."},{"key":"10.1016\/j.bioorg.2025.108643_bb0125","doi-asserted-by":"crossref","first-page":"153","DOI":"10.2217\/fvl-2018-0166","article-title":"Ribavirin: pharmacology, multiple modes of action and possible future perspectives","volume":"14","author":"Nystr\u00f6m","year":"2019","journal-title":"Future Virol."},{"key":"10.1016\/j.bioorg.2025.108643_bb0130","volume":"243","author":"Araujo Gouhie","year":"2024","journal-title":"Clin. Neurol. Neurosurg."},{"issue":"10","key":"10.1016\/j.bioorg.2025.108643_bb0135","first-page":"813","article-title":"Piracetam and piracetam-like drugs: from basic science to novel clinical applications to CNS disorders","volume":"24","author":"Malykh","year":"2010","journal-title":"CNS Drugs"},{"issue":"19","key":"10.1016\/j.bioorg.2025.108643_bb0140","doi-asserted-by":"crossref","first-page":"10633","DOI":"10.1021\/acsomega.0c00830","article-title":"Contribution of Organofluorine compounds to pharmaceuticals","volume":"5","author":"Inoue","year":"2020","journal-title":"ACS Omega"},{"key":"10.1016\/j.bioorg.2025.108643_bb0145","doi-asserted-by":"crossref","DOI":"10.1016\/j.ejmech.2024.116446","article-title":"Fluorine in the pharmaceutical industry: synthetic approaches and application of clinically approved fluorine-enriched anti-infectious medications","volume":"271","author":"Niu","year":"2024","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.bioorg.2025.108643_bb0150","doi-asserted-by":"crossref","first-page":"2432","DOI":"10.1021\/cr4002879","article-title":"Fluorine in pharmaceutical industry: fluorine-containing drugs introduced to the market in the last decade (2001\u22122011)","volume":"114","author":"Wang","year":"2014","journal-title":"Chem. Rev."},{"key":"10.1016\/j.bioorg.2025.108643_bb0155","doi-asserted-by":"crossref","first-page":"8315","DOI":"10.1021\/acs.jmedchem.5b00258","article-title":"Applications of fluorine in medicinal chemistry","volume":"58","author":"Gillis","year":"2015","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.bioorg.2025.108643_bb0160","doi-asserted-by":"crossref","first-page":"422","DOI":"10.1021\/acs.chemrev.5b00392","article-title":"Next generation of fluorine-containing pharmaceuticals, compounds currently in phase II\u2013III clinical trials of major pharmaceutical companies","volume":"116","author":"Zhou","year":"2016","journal-title":"Chem. Rev."},{"key":"10.1016\/j.bioorg.2025.108643_bb0165","doi-asserted-by":"crossref","DOI":"10.1016\/j.ejmech.2023.115758","article-title":"A review: FDA-approved fluorine-containing small molecules from 2015 to 2022","volume":"260","author":"Sheikhi","year":"2023","journal-title":"Eur. J. Med. Chem."},{"key":"10.1016\/j.bioorg.2025.108643_bb0170","series-title":"Peptidotriazoles: Copper(I)-Catalyzed 1,3-Dipolar Cycloadditions on Solid-Phase, in Peptides: The Wave of the Future, Lebl, M.; Houghten, R. A., Eds.; American Peptide Symposia, Vol. 7","author":"Torn\u00f8e","year":"2001"},{"key":"10.1016\/j.bioorg.2025.108643_bb0175","doi-asserted-by":"crossref","first-page":"2004","DOI":"10.1002\/1521-3773(20010601)40:11<2004::AID-ANIE2004>3.0.CO;2-5","article-title":"Click chemistry: diverse chemical function from a few good reactions","volume":"40","author":"Kolb","year":"2001","journal-title":"Angew. Chem. Int. Ed."},{"key":"10.1016\/j.bioorg.2025.108643_bb0180","doi-asserted-by":"crossref","first-page":"2516","DOI":"10.1021\/acs.accounts.5b00293","article-title":"Copper nanoparticles in click chemistry","volume":"48","author":"Alonso","year":"2015","journal-title":"Acc. Chem. Res."},{"key":"10.1016\/j.bioorg.2025.108643_bb0185","doi-asserted-by":"crossref","first-page":"1875","DOI":"10.1002\/ejoc.200901446","article-title":"Unsupported copper nanoparticles in the 1,3-dipolar cycloaddition of terminal alkynes and azides","author":"Alonso","year":"2010","journal-title":"Eur. J. Org. Chem."},{"key":"10.1016\/j.bioorg.2025.108643_bb0190","first-page":"2","article-title":"Multicomponent click synthesis of potentially biologically active triazoles catalyzed by copper nanoparticles on activated carbon in water","volume":"84","author":"Alonso","year":"2012","journal-title":"Heterocycles"},{"key":"10.1016\/j.bioorg.2025.108643_bb0195","doi-asserted-by":"crossref","DOI":"10.1002\/hlca.202400120","article-title":"Selective carbohydrate deacetylation: simple and mild approach based on supported copper nanoparticles","volume":"107","author":"March\u00e1n-Garc\u00eda","year":"2024","journal-title":"Helv. Chim. Acta"},{"key":"10.1016\/j.bioorg.2025.108643_bb0200","doi-asserted-by":"crossref","first-page":"491","DOI":"10.3390\/molecules25030491","article-title":"Innovative three-step microwave-promoted synthesis of N-propargyltetrahydroquinoline and 1,2,3-triazole derivatives as potential factor Xa (FXa) inhibitors: drug design, synthesis, and biological evaluation","volume":"25","author":"Santana-Romo","year":"2020","journal-title":"Molecules"},{"key":"10.1016\/j.bioorg.2025.108643_bb0205","doi-asserted-by":"crossref","first-page":"1932","DOI":"10.1039\/D1RA08053A","article-title":"Bio-click chemistry: a bridge between biocatalysis and click chemistry","volume":"12","author":"Rodr\u00edguez","year":"2022","journal-title":"RSC Adv."},{"key":"10.1016\/j.bioorg.2025.108643_bb0210","doi-asserted-by":"crossref","first-page":"33","DOI":"10.3390\/pharmaceutics14010033","article-title":"Green by design: convergent synthesis, computational analyses, and activity evaluation of new FXa inhibitors bearing peptide triazole linking units","volume":"14","author":"Rodr\u00edguez","year":"2022","journal-title":"Pharmaceutics"},{"key":"10.1016\/j.bioorg.2025.108643_bb0215","first-page":"9","article-title":"Organophosphorus chemistry: synthesis of new phosphonic acid derivatives bearing a triazole moiety","volume":"12","author":"Bjerg","year":"2022","journal-title":"Chem. Process."},{"key":"10.1016\/j.bioorg.2025.108643_bb0220","doi-asserted-by":"crossref","DOI":"10.1016\/j.bioorg.2023.107008","article-title":"Green approach to the synthesis of \u03b1-aminophosphonate-tetrahydroisoquinoline hybrids and their anti-cholinesterase activity","volume":"143","author":"March\u00e1n-Garc\u00eda","year":"2024","journal-title":"Bioorg. Chem."},{"key":"10.1016\/j.bioorg.2025.108643_bb0225","first-page":"4412","article-title":"Copper nanoparticles supported on zinc oxide as efficient catalyst for the N-arylation of (hetero)cyclic and acyclic amides","volume":"6","author":"Moglie","year":"2021","journal-title":"Chem Select"},{"key":"10.1016\/j.bioorg.2025.108643_bb0230","doi-asserted-by":"crossref","first-page":"88","DOI":"10.1016\/0006-2952(61)90145-9","article-title":"A new and rapid colorimetric determination of acetylcholinesterase activity","volume":"7","author":"Ellman","year":"1961","journal-title":"Biochem. Pharmacol."},{"key":"10.1016\/j.bioorg.2025.108643_bb0235","series-title":"Enzymes: A Practical Introduction to Structure, Mechanism, and Data Analysis, 3rd ed.; John Wiley & Sons, Inc.: Hoboken, NJ","author":"Copeland","year":"2023"},{"key":"10.1016\/j.bioorg.2025.108643_bb0240","series-title":"Protein Preparation Wizard","author":"Schr\u00f6dinger Release 2021\u20134","year":"2021"},{"key":"10.1016\/j.bioorg.2025.108643_bb0250","doi-asserted-by":"crossref","first-page":"1739","DOI":"10.1021\/jm0306430","article-title":"Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy","volume":"47","author":"Friesner","year":"2004","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.bioorg.2025.108643_bb0255","first-page":"4845","article-title":"Design, synthesis, and biological evaluation of novel pyrrole-based triazole derivatives as potential inhibitors of BACE-1 and \u03b1-secretase","volume":"55","author":"Franco","year":"2012","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.bioorg.2025.108643_bb0260","series-title":"LigPrep","author":"Schr\u00f6dinger Release 2021\u20132","year":"2021"},{"key":"10.1016\/j.bioorg.2025.108643_bb0265","doi-asserted-by":"crossref","first-page":"11225","DOI":"10.1021\/ja9621760","article-title":"Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids","volume":"118","author":"Jorgensen","year":"1996","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.bioorg.2025.108643_bb0270","year":"2019"},{"key":"10.1016\/j.bioorg.2025.108643_bb0275","series-title":"MM-GB(PB)SA calculations of protein-ligand binding free energies, in Molecular Dynamics - Studies of Synthetic and Biological Macromolecules, Wang, L., Ed., IntechOpen","first-page":"37107","author":"Hayes","year":"2012"},{"key":"10.1016\/j.bioorg.2025.108643_bb0280","doi-asserted-by":"crossref","first-page":"42717","DOI":"10.1038\/srep42717","article-title":"SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules","volume":"7","author":"Daina","year":"2017","journal-title":"Sci. Rep."},{"key":"10.1016\/j.bioorg.2025.108643_bb0285","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1016\/S0169-409X(00)00129-0","article-title":"Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings","volume":"46","author":"Lipinski","year":"2001","journal-title":"Adv. Drug Deliv. Rev."},{"key":"10.1016\/j.bioorg.2025.108643_bb0290","doi-asserted-by":"crossref","first-page":"1117","DOI":"10.1002\/cmdc.201600182","article-title":"BOILED-egg to predict gastrointestinal absorption and brain penetration of small molecules","volume":"11","author":"Daina","year":"2016","journal-title":"ChemMedChem"},{"key":"10.1016\/j.bioorg.2025.108643_bb0295","doi-asserted-by":"crossref","first-page":"4066","DOI":"10.1021\/acs.jmedchem.5b00104","article-title":"pkCSM: predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures","volume":"58","author":"Pires","year":"2015","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.bioorg.2025.108643_bb0300","doi-asserted-by":"crossref","first-page":"W513","DOI":"10.1093\/nar\/gkae303","article-title":"ProTox 3.0: a webserver for the prediction of toxicity of chemicals","volume":"52","author":"Banerjee","year":"2024","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.bioorg.2025.108643_bb0305","doi-asserted-by":"crossref","first-page":"1363","DOI":"10.1021\/jm3012068","article-title":"Principles and applications of halogen bonding in medicinal chemistry and chemical biology","volume":"56","author":"Wilcken","year":"2013","journal-title":"J. Med. Chem."},{"issue":"5","key":"10.1016\/j.bioorg.2025.108643_bb0310","doi-asserted-by":"crossref","first-page":"1204","DOI":"10.1021\/acschembio.7b00056","article-title":"Halogen-\u03c0 interactions in the cytochrome P450 active site: structural insights into human CYP2B6 substrate selectivity","volume":"12","author":"Shah","year":"2017","journal-title":"ACS Chem. Biol."},{"key":"10.1016\/j.bioorg.2025.108643_bb0315","doi-asserted-by":"crossref","DOI":"10.1016\/j.compbiomed.2024.108209","article-title":"Unexpected effect of halogenation on the water solubility of small organic compounds","volume":"172","author":"Zhang","year":"2024","journal-title":"Comput. Biol. Med."},{"key":"10.1016\/j.bioorg.2025.108643_bb0320","doi-asserted-by":"crossref","first-page":"2098","DOI":"10.3390\/molecules22122098","article-title":"Comparison of the binding of reversible inhibitors to human butyrylcholinesterase and acetylcholinesterase: a crystallographic, kinetic and calorimetric study","volume":"22","author":"Rosenberry","year":"2017","journal-title":"Molecules"},{"key":"10.1016\/j.bioorg.2025.108643_bb0325","doi-asserted-by":"crossref","first-page":"872","DOI":"10.1126\/science.1678899","article-title":"Atomic structure of acetylcholinesterase from Torpedo californica: a prototypic acetylcholine-binding protein","volume":"253","author":"Sussman","year":"1991","journal-title":"Science"},{"key":"10.1016\/j.bioorg.2025.108643_bb0330","doi-asserted-by":"crossref","first-page":"61","DOI":"10.1016\/S0009-2797(99)00014-9","article-title":"Differences in active-site gorge dimensions of cholinesterases revealed by binding of inhibitors to human butyrylcholinesterase","volume":"119\u2013120","author":"Saxena","year":"1999","journal-title":"Chem. Biol. Interact."},{"key":"10.1016\/j.bioorg.2025.108643_bb0335","doi-asserted-by":"crossref","first-page":"10507","DOI":"10.1021\/bi980536l","article-title":"Trp82 and Tyr332 are involved in two quaternary ammonium binding domains of human butyrylcholinesterase as revealed by photoaffinity labeling with [3H]DDF","volume":"37","author":"Nachon","year":"1998","journal-title":"Biochemistry"},{"key":"10.1016\/j.bioorg.2025.108643_bb0340","doi-asserted-by":"crossref","first-page":"20200007","DOI":"10.1098\/rsfs.2020.0007","article-title":"Rapid, accurate, precise and reproducible ligand\u2013protein binding free energy prediction","volume":"10","author":"Shunzhou","year":"2020","journal-title":"Interface Focus"},{"key":"10.1016\/j.bioorg.2025.108643_bb0345","doi-asserted-by":"crossref","first-page":"6007","DOI":"10.3390\/molecules28166007","article-title":"Unfolding the antibacterial activity and acetylcholinesterase inhibition potential of benzofuran-triazole hybrids: synthesis, antibacterial, acetylcholinesterase inhibition, and molecular docking studies","volume":"28","author":"Saeed","year":"2023","journal-title":"Molecules"},{"key":"10.1016\/j.bioorg.2025.108643_bb0350","doi-asserted-by":"crossref","first-page":"1084","DOI":"10.3390\/molecules28031084","article-title":"A review on recent approaches on molecular docking studies of novel compounds targeting acetylcholinesterase in Alzheimer disease","volume":"28","author":"Peitzika","year":"2023","journal-title":"Molecules"},{"key":"10.1016\/j.bioorg.2025.108643_bb0355","doi-asserted-by":"crossref","first-page":"29256","DOI":"10.1074\/jbc.M603018200","article-title":"Substrate and product trafficking through the active center gorge of acetylcholinesterase analyzed by crystallography and equilibrium binding","volume":"281","author":"Bourne","year":"2006","journal-title":"J. Biol. Chem."},{"key":"10.1016\/j.bioorg.2025.108643_bb0360","doi-asserted-by":"crossref","first-page":"13649","DOI":"10.1038\/s41598-022-17912-7","article-title":"Biological evaluation, molecular modeling and dynamics simulation of phenanthrenes isolated from Bletilla striata as butyrylcholinesterase inhibitors","volume":"12","author":"Liu","year":"2022","journal-title":"Sci. Rep."},{"key":"10.1016\/j.bioorg.2025.108643_bb0365","doi-asserted-by":"crossref","first-page":"880","DOI":"10.3390\/ph16060880","article-title":"Molecular multi-target approach for human acetylcholinesterase, butyrylcholinesterase and \u03b2-secretase 1: next generation for Alzheimer\u2019s disease treatment","volume":"16","author":"Mendes","year":"2023","journal-title":"Pharmaceuticals"},{"key":"10.1016\/j.bioorg.2025.108643_bb0370","first-page":"589","article-title":"Computational transformation in drug discovery: a comprehensive study on molecular docking and quantitative structure\u2013activity relationship (QSAR)","volume":"2","author":"Shah","year":"2024","journal-title":"Intell Pharm"},{"key":"10.1016\/j.bioorg.2025.108643_bb0375","doi-asserted-by":"crossref","first-page":"1800247","DOI":"10.1002\/ardp.201800247","article-title":"Synthesis, CYP 450 evaluation, and docking simulation of novel 4-aminopyridine and coumarin derivatives","volume":"352","author":"Ghalehshahi","year":"2019","journal-title":"Arch. Pharm."},{"key":"10.1016\/j.bioorg.2025.108643_bb0380","doi-asserted-by":"crossref","first-page":"279","DOI":"10.2165\/00003088-200544030-00005","article-title":"Mechanism-based inhibition of cytochrome P450 3A4 by therapeutic drugs","volume":"44","author":"Zhou","year":"2005","journal-title":"Clin. Pharmacokinet."}],"container-title":["Bioorganic Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0045206825005231?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0045206825005231?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,4,23]],"date-time":"2026-04-23T05:04:20Z","timestamp":1776920660000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0045206825005231"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,8]]},"references-count":74,"alternative-id":["S0045206825005231"],"URL":"https:\/\/doi.org\/10.1016\/j.bioorg.2025.108643","relation":{},"ISSN":["0045-2068"],"issn-type":[{"value":"0045-2068","type":"print"}],"subject":[],"published":{"date-parts":[[2025,8]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Dual cholinesterase inhibition by lactam-1,2,3-triazole hybrids: A click chemistry approach for drug discovery","name":"articletitle","label":"Article Title"},{"value":"Bioorganic Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.bioorg.2025.108643","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2025 Elsevier Inc. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"108643"}}