{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,11]],"date-time":"2026-10-11T19:49:23Z","timestamp":1791748163176,"version":"4.3.4"},"reference-count":68,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100011644","name":"Kahramanmara\u015f S\u00fct\u00e7\u00fc \u0130mam University","doi-asserted-by":"publisher","award":["KS\\u00DC-BAP 2024\/4-22 M"],"award-info":[{"award-number":["KS\\u00DC-BAP 2024\/4-22 M"]}],"id":[{"id":"10.13039\/501100011644","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100031779","name":"K\u0131rg\u0131zistan-T\u00fcrkiye Manas \u00dcniversitesi","doi-asserted-by":"publisher","award":["KTMU-BAP-2024.FB.04"],"award-info":[{"award-number":["KTMU-BAP-2024.FB.04"]}],"id":[{"id":"10.13039\/100031779","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Computational Biology and Chemistry"],"published-print":{"date-parts":[[2027,2]]},"DOI":"10.1016\/j.compbiolchem.2026.109459","type":"journal-article","created":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T23:15:53Z","timestamp":1790810153000},"page":"109459","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":0,"special_numbering":"P1","title":["Mechanistic exploration of 4-bromobenzyloxy-1,2,3-triazole derivatives as dual cholinesterase inhibitors: Kinetic, molecular dynamics, and halogen-contact insights"],"prefix":"10.1016","volume":"126","author":[{"ORCID":"https:\/\/orcid.org\/0009-0005-7278-5972","authenticated-orcid":false,"given":"Ceren","family":"Cuma","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2020-5965","authenticated-orcid":false,"given":"Mustafa","family":"\u00c7e\u015fme","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9456-2108","authenticated-orcid":false,"given":"Bakyt","family":"Borkoev","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3259-2058","authenticated-orcid":false,"given":"Kalipa","family":"Salieva","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2222-2133","authenticated-orcid":false,"given":"Ferhan","family":"T\u00fcmer","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.compbiolchem.2026.109459_bib1","doi-asserted-by":"crossref","unstructured":"A.D.D. thermochemistry Becke III, The role of exact exchange, J. Chem. Phys 98 (n.d.) 5648\u20135652. https:\/\/doi.org\/10.1063\/1.464913.","DOI":"10.1063\/1.464913"},{"key":"10.1016\/j.compbiolchem.2026.109459_bib2","doi-asserted-by":"crossref","first-page":"225","DOI":"10.2165\/00002512-199812030-00005","article-title":"Brimonidine. A review of its pharmacological properties and clinical potential in the management of open-angle glaucoma and ocular hypertension","volume":"12","author":"Adkins","year":"1998","journal-title":"Drugs Aging"},{"key":"10.1016\/j.compbiolchem.2026.109459_bib3","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2026.145424","article-title":"Scaffold hopping strategy toward novel Pyrazolo[3,4-d]pyrimidine-based thiazole frameworks as potential cholinesterase inhibitors for treating Alzheimer\u2019s disease: insight into in vitro and in silico approaches","volume":"1359","author":"Al-Joufi","year":"2026","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib4","doi-asserted-by":"crossref","unstructured":"2025 Alzheimer\u2019s disease facts and figures, Alzheimer\u2019s & Dementia 21 (2025) e70235. https:\/\/doi.org\/10.1002\/alz.70235.","DOI":"10.1002\/alz.70235"},{"key":"10.1016\/j.compbiolchem.2026.109459_bib5","doi-asserted-by":"crossref","unstructured":"P. Banerjee, E. Kemmler, M. Dunkel, R. Preissner, ProTox-3: a webserver for the prediction of toxicity of chemicals, Nucleic Acids Res 52 (n.d.) 513\u2013 520. https:\/\/doi.org\/10.1093\/nar\/gkae303.","DOI":"10.1093\/nar\/gkae303"},{"key":"10.1016\/j.compbiolchem.2026.109459_bib6","doi-asserted-by":"crossref","DOI":"10.3390\/molecules25245789","article-title":"Comprehensive review on Alzheimer\u2019s Disease: causes and treatment","volume":"25","author":"Breijyeh","year":"2020","journal-title":"Molecules"},{"key":"10.1016\/j.compbiolchem.2026.109459_bib7","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2022.132358","article-title":"Synthesis, molecular docking and some metabolic enzyme inhibition properties of biphenyl-substituted chalcone derivatives","volume":"1254","author":"Burmaoglu","year":"2022","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib8","doi-asserted-by":"crossref","first-page":"2478","DOI":"10.1021\/acs.chemrev.5b00484","article-title":"The halogen bond","volume":"116","author":"Cavallo","year":"2016","journal-title":"Chem. Rev."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib9","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2024.125501","article-title":"Novel hybrid structures based on 4-Chlorobenzenesulfonyl and 1,2,3-triazoles: Synthesis, in vitro biological activities and in silico studies","volume":"409","author":"\u00c7e\u015fme","year":"2024","journal-title":"J. Mol. Liq."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib10","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2024.125501","article-title":"Novel hybrid structures based on 4-Chlorobenzenesulfonyl and 1,2,3-triazoles: Synthesis, in vitro biological activities and in silico studies","volume":"409","author":"\u00c7e\u015fme","year":"2024","journal-title":"J. Mol. Liq."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib11","doi-asserted-by":"crossref","DOI":"10.1111\/cbdd.70155","article-title":"Synthesis and bioactivity evaluation of novel sulfonamide-1,2,3-triazole hybrids: in vitro and in silico studies","volume":"106","author":"\u00c7e\u015fme","year":"2025","journal-title":"Chem. Biol. Drug. Des."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib12","doi-asserted-by":"crossref","first-page":"315","DOI":"10.2174\/1570159X11311030006","article-title":"Acetylcholinesterase inhibitors: pharmacology and toxicology","volume":"11","author":"Colovic","year":"2013","journal-title":"Curr. Neuropharmacol."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib13","doi-asserted-by":"crossref","first-page":"143","DOI":"10.1042\/bj1370143","article-title":"A simple graphical method for determining the inhibition constants of mixed, uncompetitive and non-competitive inhibitors","volume":"137","author":"Cornish Bowden","year":"1974","journal-title":"Biochem. J."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib14","series-title":"Methods in Molecular Biology","doi-asserted-by":"crossref","first-page":"243","DOI":"10.1007\/978-1-4939-2269-7_19","article-title":"Small-molecule library screening by docking with PyRx","author":"Dallakyan","year":"2015"},{"key":"10.1016\/j.compbiolchem.2026.109459_bib15","doi-asserted-by":"crossref","first-page":"1173","DOI":"10.2174\/1567205013666160404120542","article-title":"Butyrylcholinesterase as a diagnostic and therapeutic target for Alzheimer\u2019s disease","volume":"13","author":"Darvesh","year":"2016","journal-title":"Curr. Alzheimer Res."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib16","doi-asserted-by":"crossref","first-page":"170","DOI":"10.1042\/bj0550170","article-title":"The determination of enzyme inhibitor constants","volume":"55","author":"Dixon","year":"1953","journal-title":"Biochem. J."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib17","doi-asserted-by":"crossref","first-page":"10","DOI":"10.1016\/j.cbi.2010.01.042","article-title":"Acetylcholinesterase: from 3D structure to function","volume":"187","author":"Dvir","year":"2010","journal-title":"Chem. Biol. Interact."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib18","doi-asserted-by":"crossref","first-page":"597","DOI":"10.1016\/S0140-6736(07)61202-1","article-title":"Management of acute organophosphorus pesticide poisoning","volume":"371","author":"Eddleston","year":"2008","journal-title":"Lancet"},{"key":"10.1016\/j.compbiolchem.2026.109459_bib19","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2023.137207","article-title":"Three novel 1,2,3-triazole-fused compounds: Syntheses, structural and spectroscopic characterizations with molecular modeling","volume":"1299","author":"Ejder","year":"2024","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib20","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.compbiolchem.2026.109459_bib21","doi-asserted-by":"crossref","first-page":"46860","DOI":"10.1021\/acsomega.4c05804","article-title":"Novel dibenzoazepine-substituted triazole hybrids as cholinesterase and carbonic anhydrase inhibitors and anticancer agents: synthesis, characterization, biological evaluation, and in silico studies","volume":"9","author":"Erdo\u011fan","year":"2024","journal-title":"ACS Omega"},{"key":"10.1016\/j.compbiolchem.2026.109459_bib22","unstructured":"C. Flare, Version 10; Cresset Group Ltd.: Litlington. https:\/\/www.cresset-group.com\/flare."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib23","doi-asserted-by":"crossref","first-page":"23","DOI":"10.1006\/abbi.2001.2697","article-title":"Kinetic model of ethopropazine interaction with horse serum butyrylcholinesterase and its docking into the active site","volume":"398","author":"Goli\u010dnik","year":"2002","journal-title":"Arch. Biochem. Biophys."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib24","doi-asserted-by":"crossref","first-page":"7788","DOI":"10.1021\/acs.jmedchem.4c00652","article-title":"Triazoles in medicinal chemistry: physicochemical properties, bioisosterism, and application","volume":"67","author":"Guan","year":"2024","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib25","doi-asserted-by":"crossref","first-page":"1548","DOI":"10.1021\/acs.jnatprod.4c00118","article-title":"Facile halogenation of antimicrobial peptides as demonstrated by producing bromotryptophan-labeled nisin variants with enhanced antimicrobial activity","volume":"87","author":"Guo","year":"2024","journal-title":"J. Nat. Prod."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib26","doi-asserted-by":"crossref","DOI":"10.1002\/pro.70297","article-title":"Acetylcholinesterase: structure, dynamics, and interactions with organophosphorus compounds","volume":"34","author":"Hung","year":"2025","journal-title":"Protein Sci."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib27","doi-asserted-by":"crossref","first-page":"881","DOI":"10.1016\/S0896-6273(00)80108-7","article-title":"Acetylcholinesterase accelerates assembly of amyloid-\u03b2-peptides into Alzheimer\u2019s fibrils: Possible role of the peripheral site of the enzyme","volume":"16","author":"Inestrosa","year":"1996","journal-title":"Neuron"},{"key":"10.1016\/j.compbiolchem.2026.109459_bib28","doi-asserted-by":"crossref","first-page":"355","DOI":"10.1016\/S0169-409X(02)00008-X","article-title":"Prediction of drug solubility from structure","volume":"54","author":"Jorgensen","year":"2002","journal-title":"Adv. Drug. Deliv. Rev."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib29","doi-asserted-by":"crossref","first-page":"2025","DOI":"10.2174\/1568026620666200618114924","article-title":"Evidence linking protein misfolding to quality control in progressive neurodegenerative diseases","volume":"20","author":"Kabir","year":"2020","journal-title":"Curr. Top. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib30","doi-asserted-by":"crossref","DOI":"10.3390\/ph16020179","article-title":"An overview of 1,2,3-triazole-containing hybrids and their potential anticholinesterase activities","volume":"16","author":"Khan","year":"2023","journal-title":"Pharmaceuticals"},{"key":"10.1016\/j.compbiolchem.2026.109459_bib31","doi-asserted-by":"crossref","unstructured":"Y. Khan, R. Hussain, S. Maqsood, M.U. Naeem, R.A.Da Costa, A. Sattar, A.Y. Binsaleh, S.N. Alkhatib, N. Al-Hoshani, F.A. Al-Joufi, T.U. Haq, A.A. Khan, Design, Synthesis and Computational Approaches of Highly Potent Thiazole-Based Isoxazole Targeting Thymidine Phosphorylase and Urease Inhibitors, Https:\/\/Doi.Org\/10.1142\/S2737416526500067 25 (2025) 2201\u20132228. https:\/\/doi.org\/10.1142\/S2737416526500067.","DOI":"10.1142\/S2737416526500067"},{"key":"10.1016\/j.compbiolchem.2026.109459_bib32","doi-asserted-by":"crossref","DOI":"10.1016\/j.compbiolchem.2025.108789","article-title":"A comprehensive computational and experimental study of novel imidazole linked thiadiazole based amide derivatives as cholinesterase duel-target inhibitor for the treatment of Alzheimer\u2019s disease","volume":"120","author":"Khan","year":"2026","journal-title":"Comput. Biol. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib33","doi-asserted-by":"crossref","first-page":"8883","DOI":"10.1007\/s00210-025-04879-1","article-title":"Design, synthesis and biological profiling of bis-thiazole linked Schiff bases as effective enzyme inhibitors for targeting urease and thymidine phosphorylase proteins","volume":"399","author":"Khan","year":"2026","journal-title":"Naunyn. Schmiede Arch. Pharmacol."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib34","article-title":"Alzheimer disease","volume":"7","author":"Knopman","year":"2021","journal-title":"Nat. Rev. Dis. Prim."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib35","doi-asserted-by":"crossref","first-page":"297","DOI":"10.1016\/S0969-2126(99)80040-9","article-title":"Structure of acetylcholinesterase complexed with E2020 (Aricept\u03c1): Implications for the design of new anti-Alzheimer drugs","volume":"7","author":"Kryger","year":"1999","journal-title":"Structure"},{"key":"10.1016\/j.compbiolchem.2026.109459_bib36","doi-asserted-by":"crossref","unstructured":"C. Lee, W. Yang, R.G. Parr, Development of the Colle\u2013Salvetti correlation-energy formula into a functional of the electron density, Phys. Rev. B 37 (n.d.) 785\u2013789. https:\/\/doi.org\/10.1103\/PhysRevB.37.785.","DOI":"10.1103\/PhysRevB.37.785"},{"key":"10.1016\/j.compbiolchem.2026.109459_bib37","doi-asserted-by":"crossref","DOI":"10.1016\/j.cbi.2023.110623","article-title":"Review of triazole scaffolds for treatment and diagnosis of Alzheimer\u2019s disease","volume":"382","author":"Li","year":"2023","journal-title":"Chem. Biol. Interact."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib38","doi-asserted-by":"crossref","first-page":"658","DOI":"10.1021\/ja01318a036","article-title":"The determination of enzyme dissociation constants","volume":"56","author":"Lineweaver","year":"1934","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib39","doi-asserted-by":"crossref","first-page":"34","DOI":"10.1016\/j.addr.2016.04.029","article-title":"Rule of five in 2015 and beyond: Target and ligand structural limitations, ligand chemistry structure and drug discovery project decisions","volume":"101","author":"Lipinski","year":"2016","journal-title":"Adv. Drug. Deliv. Rev."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib40","doi-asserted-by":"crossref","first-page":"4273","DOI":"10.1080\/10406638.2023.2247119","article-title":"Progress in synthetic trends followed for the development of 1,2,3-triazole derivatives: a review","volume":"44","author":"Masood","year":"2024","journal-title":"Polycycl. Aromat. Compd."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib41","doi-asserted-by":"crossref","first-page":"2529","DOI":"10.1021\/jm1013693","article-title":"Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design","volume":"54","author":"Meanwell","year":"2011","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib42","doi-asserted-by":"crossref","DOI":"10.1016\/j.ijbiomac.2025.141350","article-title":"Synthesis, design, and cholinesterase inhibitory activity of novel 1,2,4-triazole Schiff bases: a combined experimental and computational approach","volume":"306","author":"Medetalibeyo\u011flu","year":"2025","journal-title":"Int. J. Biol. Macromol."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib43","doi-asserted-by":"crossref","first-page":"219","DOI":"10.1080\/105172399242573","article-title":"Purification and determination of the amino acid sequence of equine serum butyrylcholinesterase","volume":"9","author":"Moorad","year":"1999","journal-title":"Toxicol. Methods"},{"key":"10.1016\/j.compbiolchem.2026.109459_bib44","doi-asserted-by":"crossref","first-page":"1693","DOI":"10.1080\/17568919.2025.2539674","article-title":"Evaluation of novel nitrophenol-triazole hybrid molecules: biological screening and computational profiling","volume":"17","author":"Onur","year":"2025","journal-title":"Future Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib45","doi-asserted-by":"crossref","DOI":"10.1016\/j.bioorg.2025.108916","article-title":"Exploring the multi-faceted potential of novel p-cresol-triazole hybrids: anticancer, anticholinesterase, and antioxidant properties with in silico insights","volume":"164","author":"Onur","year":"2025","journal-title":"Bioorg. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib46","doi-asserted-by":"crossref","DOI":"10.1016\/j.bioorg.2026.109548","article-title":"Multifunctional hydroquinone\u20131,2,3-triazole hybrids: Synthesis, biological evaluation, molecular docking, ADMET profiling, and in silico mechanistic insights as potential therapeutic agents","volume":"170","author":"Onur","year":"2026","journal-title":"Bioorg. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib47","article-title":"Efficient, rapid, and high-yield synthesis of aryl Schiff base derivatives and their in vitro and in silico inhibition studies of hCA I, hCA II, AChE, and BuChE","volume":"357","author":"\u00d6zil","year":"2024","journal-title":"Arch. Pharm. (Weinh. )."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib48","doi-asserted-by":"crossref","first-page":"237","DOI":"10.2165\/00003495-198020040-00001","article-title":"Ipratropium bromide: a review of its pharmacological properties and therapeutic efficacy in asthma and chronic bronchitis","volume":"20","author":"Pakes","year":"1980","journal-title":"Drugs"},{"key":"10.1016\/j.compbiolchem.2026.109459_bib49","doi-asserted-by":"crossref","first-page":"1521","DOI":"10.1016\/j.drudis.2021.01.022","article-title":"Converting peptides into drugs targeting intracellular protein\u2013protein interactions","volume":"26","author":"Philippe","year":"2021","journal-title":"Drug. Discov. Today"},{"key":"10.1016\/j.compbiolchem.2026.109459_bib50","doi-asserted-by":"crossref","first-page":"2631","DOI":"10.3390\/ijms12042631","article-title":"Assessment of acetylcholinesterase activity using indoxylacetate and comparison with the standard Ellman\u2019s method","volume":"12","author":"Pohanka","year":"2011","journal-title":"Int. J. Mol. Sci."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib51","article-title":"Introducing bromine to the molecular structure as a strategy for drug design","volume":"93","author":"Potapskyi","year":"2024","journal-title":"J. Med. Sci."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib52","doi-asserted-by":"crossref","unstructured":"P.S. Pressman, Alzheimer\u2019s Disease, Encyclopedia of the Neurological Sciences 10 (2025) V1:504-V1:510. https:\/\/doi.org\/10.1016\/B978-0-323-95702-1.00119-6.","DOI":"10.1016\/B978-0-323-95702-1.00119-6"},{"key":"10.1016\/j.compbiolchem.2026.109459_bib53","doi-asserted-by":"crossref","first-page":"29","DOI":"10.1053\/bean.2002.0265","article-title":"Halogenated inhalational anaesthetics","volume":"17","author":"Reichle","year":"2003","journal-title":"Best. Pract. Res. Clin. Anaesthesiol."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib54","doi-asserted-by":"crossref","unstructured":"G. Rostovtsev VV, F. LG VV, K.B. Sharpless, A stepwise Huisgen cycloaddition process: copper(I)-catalyzed regioselective ligation of azides and terminal alkynes, Angew Chem Int Ed Engl 41 (n.d.).","DOI":"10.1002\/1521-3773(20020715)41:14<2596::AID-ANIE2596>3.0.CO;2-4"},{"key":"10.1016\/j.compbiolchem.2026.109459_bib55","doi-asserted-by":"crossref","first-page":"4782","DOI":"10.1080\/07391102.2023.2222833","article-title":"New sulfonamide derivatives based on 1,2,3-triazoles: synthesis, in vitro biological activities and in silico studies","volume":"42","author":"\u015eahin","year":"2024","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib56","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2021.131344","article-title":"Design and synthesis of 1,4-disubstituted 1,2,3-triazoles: Biological evaluation, in silico molecular docking and ADME screening","volume":"1247","author":"\u015eahin","year":"2022","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib57","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2021.131344","article-title":"Design and synthesis of 1,4-disubstituted 1,2,3-triazoles: Biological evaluation, in silico molecular docking and ADME screening","volume":"1247","author":"\u015eahin","year":"2022","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib58","doi-asserted-by":"crossref","DOI":"10.1016\/j.cbi.2022.110312","article-title":"Triazole based novel molecules as potential therapeutic agents: Synthesis, characterization, biological evaluation, in-silico ADME profiling and molecular docking studies","volume":"370","author":"\u015eahin","year":"2023","journal-title":"Chem. Biol. Interact."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib59","doi-asserted-by":"crossref","first-page":"1988","DOI":"10.1080\/07391102.2022.2025905","article-title":"Discovery of new 1,4-disubstituted 1,2,3-triazoles: in silico ADME profiling, molecular docking and biological evaluation studies","volume":"41","author":"\u015eahin","year":"2023","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib60","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.compbiolchem.2026.109459_bib61","unstructured":"D.C. Sekhar, D.V.V. Rao, L.K. Uppalla, A. Jha, Journal of Chemical and Pharmaceutical Research, 2017, 9 ( 9): 1-10 Synthesis, Molecular Modeling and Anticancer Activity of Novel 1, 2, 3- Triazole Hybrids-a Click Chemistry Approach, Available Online Www.Jocpr.Com Journal of Chemical and Pharmaceutical Research 9 (2017) 1\u201310. www.jocpr.com."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib62","doi-asserted-by":"crossref","unstructured":"J.C. Shelley, A. Cholleti, L.L. Frye, J.R. Greenwood, M.R. Timlin, M. Uchimaya, Epik: a software program for pKa prediction and protonation state generation\/enumeration, J. Comput.-Aided Mol. Des 21 (n.d.) 681\u2013691. https:\/\/doi.org\/10.1007\/s10822-007-9133-z.","DOI":"10.1007\/s10822-007-9133-z"},{"key":"10.1016\/j.compbiolchem.2026.109459_bib63","unstructured":"S. Suite, Maestro, LigPrep, Epik, QikProp, Jaguar, New York, NY, USA, Schr\u00f6dinger, LLC."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib64","doi-asserted-by":"crossref","DOI":"10.1016\/j.bioorg.2024.107584","article-title":"Discovery of cinnamamide\/ester triazole hybrids as potential treatment for Alzheimer\u2019s disease","volume":"150","author":"Tan","year":"2024","journal-title":"Bioorg. Chem."},{"issue":"9","key":"10.1016\/j.compbiolchem.2026.109459_bib65","doi-asserted-by":"crossref","first-page":"3057","DOI":"10.1021\/jo011148j","article-title":"Peptidotriazoles on solid phase: [1,2,3]-triazoles by regiospecific copper(I)-catalyzed 1,3-dipolar cycloadditions of terminal alkynes to azides","volume":"67","author":"Tornoe","year":"2002","journal-title":"J. Org. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib66","doi-asserted-by":"crossref","DOI":"10.1515\/pac-2026-0756","article-title":"Thiol bearing aryl Schiff bases of 2-aminothiophenol as acetylcholinesterase and butyrylcholinesterase inhibitors","author":"Umm-E-Roman","year":"2026","journal-title":"Pure Appl. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109459_bib67","doi-asserted-by":"crossref","first-page":"992","DOI":"10.1001\/jama.1994.03510370044030","article-title":"K.W. Lewis, Hepatotoxic Effects of Tacrine Administration in Patients With Alzheimer\u2019s Disease","volume":"271","author":"Watkins","year":"1994","journal-title":"JAMA"},{"key":"10.1016\/j.compbiolchem.2026.109459_bib68","doi-asserted-by":"crossref","first-page":"3099","DOI":"10.1016\/0006-2952(73)90196-2","article-title":"Relationship between the inhibition constant (KI) and the concentration of inhibitor which causes 50 per cent inhibition (I50) of an enzymatic reaction","volume":"22","author":"Yung-Chi","year":"1973","journal-title":"Biochem. Pharmacol."}],"container-title":["Computational Biology and Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927126005864?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927126005864?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,10,11]],"date-time":"2026-10-11T19:38:48Z","timestamp":1791747528000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1476927126005864"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2027,2]]},"references-count":68,"alternative-id":["S1476927126005864"],"URL":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2026.109459","relation":{},"ISSN":["1476-9271"],"issn-type":[{"value":"1476-9271","type":"print"}],"subject":[],"published":{"date-parts":[[2027,2]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Mechanistic exploration of 4-bromobenzyloxy-1,2,3-triazole derivatives as dual cholinesterase inhibitors: Kinetic, molecular dynamics, and halogen-contact insights","name":"articletitle","label":"Article Title"},{"value":"Computational Biology and Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2026.109459","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 Elsevier Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"109459"}}