{"id":"https://openalex.org/W7131086672","doi":"https://doi.org/10.1021/acs.jcim.5c02202","title":"Identification of Potential Multitarget Directed Ligands for Alzheimer\u2019s Disease by Coupling Virtual Screening and Experimental Validation","display_name":"Identification of Potential Multitarget Directed Ligands for Alzheimer\u2019s Disease by Coupling Virtual Screening and Experimental Validation","publication_year":2026,"publication_date":"2026-02-23","ids":{"openalex":"https://openalex.org/W7131086672","doi":"https://doi.org/10.1021/acs.jcim.5c02202","pmid":"https://pubmed.ncbi.nlm.nih.gov/41728859"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c02202","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c02202","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://digital.csic.es/bitstream/10261/430077/1/doc%20acceso%20Restringido.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5092930655","display_name":"Paulina Valenzuela-Hormaz\u00e1bal","orcid":"https://orcid.org/0009-0008-6110-1573"},"institutions":[{"id":"https://openalex.org/I172787465","display_name":"University of Concepci\u00f3n","ror":"https://ror.org/0460jpj73","country_code":"CL","type":"education","lineage":["https://openalex.org/I172787465"]}],"countries":["CL"],"is_corresponding":false,"raw_author_name":"Paulina Valenzuela-Hormaz\u00e1bal","raw_affiliation_strings":["Departamento de Farmacolog\u00eda, Facultad de Ciencias Biol\u00f3gicas","Universidad De Concepci\u00f3n"],"raw_orcid":"https://orcid.org/0009-0008-6110-1573","affiliations":[{"raw_affiliation_string":"Departamento de Farmacolog\u00eda, Facultad de Ciencias Biol\u00f3gicas","institution_ids":[]},{"raw_affiliation_string":"Universidad De Concepci\u00f3n","institution_ids":["https://openalex.org/I172787465"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5126622870","display_name":"Jessica Valero-Rojas","orcid":null},"institutions":[{"id":"https://openalex.org/I172787465","display_name":"University of Concepci\u00f3n","ror":"https://ror.org/0460jpj73","country_code":"CL","type":"education","lineage":["https://openalex.org/I172787465"]}],"countries":["CL"],"is_corresponding":false,"raw_author_name":"Jessica Valero-Rojas","raw_affiliation_strings":["Departamento de Farmacolog\u00eda, Facultad de Ciencias Biol\u00f3gicas","Facultad de Ciencias Qu\u00edmicas","Universidad De Concepci\u00f3n","Universidad de Concepci\u00f3n"],"raw_orcid":"https://orcid.org/0000-0003-3391-256X","affiliations":[{"raw_affiliation_string":"Departamento de Farmacolog\u00eda, Facultad de Ciencias Biol\u00f3gicas","institution_ids":[]},{"raw_affiliation_string":"Facultad de Ciencias Qu\u00edmicas","institution_ids":[]},{"raw_affiliation_string":"Universidad De Concepci\u00f3n","institution_ids":["https://openalex.org/I172787465"]},{"raw_affiliation_string":"Universidad de Concepci\u00f3n","institution_ids":["https://openalex.org/I172787465"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022078029","display_name":"Loreto Mart\u00ednez\u2010Gonz\u00e1lez","orcid":"https://orcid.org/0000-0003-4593-4889"},"institutions":[{"id":"https://openalex.org/I2801357902","display_name":"Instituto de Salud Carlos III","ror":"https://ror.org/00ca2c886","country_code":"ES","type":"funder","lineage":["https://openalex.org/I2801357902","https://openalex.org/I4387152914"]},{"id":"https://openalex.org/I4210086696","display_name":"Biomedical Research Networking Center on Neurodegenerative Diseases","ror":"https://ror.org/00zca7903","country_code":"ES","type":"facility","lineage":["https://openalex.org/I4210086696"]},{"id":"https://openalex.org/I4210147680","display_name":"Centro de Investigaciones Biol\u00f3gicas Margarita Salas","ror":"https://ror.org/04advdf21","country_code":"ES","type":"facility","lineage":["https://openalex.org/I134820265","https://openalex.org/I4210147680"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Loreto Mart\u00ednez-Gonz\u00e1lez","raw_affiliation_strings":["Centro de Investigaciones Biol\u00f3gicas \u201cMargarita Salas\u201d-CSIC","Centro de Investigaci\u00f3n Biom\u00e9dica en Red en Enfermedades Neurodegenerativas, (CIBERNED)","Instituto de Salud Carlos III"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centro de Investigaciones Biol\u00f3gicas \u201cMargarita Salas\u201d-CSIC","institution_ids":["https://openalex.org/I4210147680"]},{"raw_affiliation_string":"Centro de Investigaci\u00f3n Biom\u00e9dica en Red en Enfermedades Neurodegenerativas, (CIBERNED)","institution_ids":["https://openalex.org/I4210086696"]},{"raw_affiliation_string":"Instituto de Salud Carlos III","institution_ids":["https://openalex.org/I2801357902"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054550170","display_name":"Sandra Ramos-Inza","orcid":"https://orcid.org/0000-0003-4425-8989"},"institutions":[{"id":"https://openalex.org/I4210147680","display_name":"Centro de Investigaciones Biol\u00f3gicas Margarita Salas","ror":"https://ror.org/04advdf21","country_code":"ES","type":"facility","lineage":["https://openalex.org/I134820265","https://openalex.org/I4210147680"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Sandra Ramos-Inza","raw_affiliation_strings":["Centro de Investigaciones Biol\u00f3gicas \u201cMargarita Salas\u201d-CSIC"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centro de Investigaciones Biol\u00f3gicas \u201cMargarita Salas\u201d-CSIC","institution_ids":["https://openalex.org/I4210147680"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5119652498","display_name":"Victoria Oviedo-Pino","orcid":null},"institutions":[{"id":"https://openalex.org/I172787465","display_name":"University of Concepci\u00f3n","ror":"https://ror.org/0460jpj73","country_code":"CL","type":"education","lineage":["https://openalex.org/I172787465"]}],"countries":["CL"],"is_corresponding":false,"raw_author_name":"Victoria Oviedo-Pino","raw_affiliation_strings":["Departamento de Farmacolog\u00eda, Facultad de Ciencias Biol\u00f3gicas","Universidad De Concepci\u00f3n"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento de Farmacolog\u00eda, Facultad de Ciencias Biol\u00f3gicas","institution_ids":[]},{"raw_affiliation_string":"Universidad De Concepci\u00f3n","institution_ids":["https://openalex.org/I172787465"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5119652499","display_name":"Cristian Gonz\u00e1lez-Ortega","orcid":null},"institutions":[{"id":"https://openalex.org/I10457146","display_name":"Universidad de Santiago de Chile","ror":"https://ror.org/02ma57s91","country_code":"CL","type":"education","lineage":["https://openalex.org/I10457146"]},{"id":"https://openalex.org/I131141727","display_name":"Universidad de Ciencias Medicas","ror":"https://ror.org/033fgr632","country_code":"CR","type":"education","lineage":["https://openalex.org/I131141727"]}],"countries":["CL","CR"],"is_corresponding":false,"raw_author_name":"Cristian Gonz\u00e1lez-Ortega","raw_affiliation_strings":["Centro de Investigaci\u00f3n Biom\u00e9dica y Aplicada (CIBAP), Escuela de Medicina, Facultad de Ciencias M\u00e9dicas","Universidad de Santiago de Chile"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centro de Investigaci\u00f3n Biom\u00e9dica y Aplicada (CIBAP), Escuela de Medicina, Facultad de Ciencias M\u00e9dicas","institution_ids":["https://openalex.org/I131141727"]},{"raw_affiliation_string":"Universidad de Santiago de Chile","institution_ids":["https://openalex.org/I10457146"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036636270","display_name":"Guillermina Hernando","orcid":"https://orcid.org/0000-0002-8411-5467"},"institutions":[{"id":"https://openalex.org/I4210149401","display_name":"Instituto de Qu\u00edmica y Fisicoqu\u00edmica Biol\u00f3gicas","ror":"https://ror.org/0469ejq24","country_code":"AR","type":"facility","lineage":["https://openalex.org/I151201029","https://openalex.org/I4210123736","https://openalex.org/I4210149401","https://openalex.org/I4387155568"]},{"id":"https://openalex.org/I56858762","display_name":"Universidad Nacional del Sur","ror":"https://ror.org/028crwz56","country_code":"AR","type":"education","lineage":["https://openalex.org/I56858762"]}],"countries":["AR"],"is_corresponding":false,"raw_author_name":"Guillermina Hernando","raw_affiliation_strings":["Instituto de Investigaciones Bioqu\u00edmicas de Bah\u00eda Blanca, Departamento de Biolog\u00eda, Bioqu\u00edmica y Farmacia","Universidad Nacional del Sur (UNS)-CONICET"],"raw_orcid":"https://orcid.org/0000-0002-8411-5467","affiliations":[{"raw_affiliation_string":"Instituto de Investigaciones Bioqu\u00edmicas de Bah\u00eda Blanca, Departamento de Biolog\u00eda, Bioqu\u00edmica y Farmacia","institution_ids":["https://openalex.org/I56858762","https://openalex.org/I4210149401"]},{"raw_affiliation_string":"Universidad Nacional del Sur (UNS)-CONICET","institution_ids":["https://openalex.org/I56858762"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5044146262","display_name":"Jhon J. L\u00f3pez","orcid":"https://orcid.org/0000-0002-8771-9557"},"institutions":[{"id":"https://openalex.org/I162148367","display_name":"Pontificia Universidad Cat\u00f3lica de Chile","ror":"https://ror.org/04teye511","country_code":"CL","type":"education","lineage":["https://openalex.org/I162148367"]},{"id":"https://openalex.org/I4210138594","display_name":"Rede de Qu\u00edmica e Tecnologia","ror":"https://ror.org/04j14t006","country_code":"PT","type":"nonprofit","lineage":["https://openalex.org/I4210138594"]},{"id":"https://openalex.org/I4210149401","display_name":"Instituto de Qu\u00edmica y Fisicoqu\u00edmica Biol\u00f3gicas","ror":"https://ror.org/0469ejq24","country_code":"AR","type":"facility","lineage":["https://openalex.org/I151201029","https://openalex.org/I4210123736","https://openalex.org/I4210149401","https://openalex.org/I4387155568"]}],"countries":["AR","CL","PT"],"is_corresponding":false,"raw_author_name":"Jhon J. L\u00f3pez","raw_affiliation_strings":["Departamento de Qu\u00edmica Org\u00e1nica, Facultad de Qu\u00edmica y de Farmacia","Pontificia Universidad Cat\u00f3lica de Chile"],"raw_orcid":"https://orcid.org/0000-0002-2678-3627","affiliations":[{"raw_affiliation_string":"Departamento de Qu\u00edmica Org\u00e1nica, Facultad de Qu\u00edmica y de Farmacia","institution_ids":["https://openalex.org/I4210138594","https://openalex.org/I4210149401"]},{"raw_affiliation_string":"Pontificia Universidad Cat\u00f3lica de Chile","institution_ids":["https://openalex.org/I162148367"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058233169","display_name":"Cecilia Scorza","orcid":"https://orcid.org/0000-0002-8207-0146"},"institutions":[{"id":"https://openalex.org/I4210106880","display_name":"HUN-REN Institute of Experimental Medicine","ror":"https://ror.org/01jsgmp44","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4210106880","https://openalex.org/I4387152226"]},{"id":"https://openalex.org/I4210157419","display_name":"Instituto de Investigaciones Biol\u00f3gicas Clemente Estable","ror":"https://ror.org/05b50ej63","country_code":"UY","type":"nonprofit","lineage":["https://openalex.org/I4210098830","https://openalex.org/I4210157419"]}],"countries":["HU","UY"],"is_corresponding":false,"raw_author_name":"Cecilia Scorza","raw_affiliation_strings":["Departamento de Neurofarmacolog\u00eda Experimental","Instituto de Investigaciones Biol\u00f3gicas Clemente Estable"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento de Neurofarmacolog\u00eda Experimental","institution_ids":["https://openalex.org/I4210106880"]},{"raw_affiliation_string":"Instituto de Investigaciones Biol\u00f3gicas Clemente Estable","institution_ids":["https://openalex.org/I4210157419"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009010528","display_name":"Carolina Echeverry","orcid":"https://orcid.org/0000-0002-3953-4814"},"institutions":[{"id":"https://openalex.org/I4210106880","display_name":"HUN-REN Institute of Experimental Medicine","ror":"https://ror.org/01jsgmp44","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4210106880","https://openalex.org/I4387152226"]},{"id":"https://openalex.org/I4210157419","display_name":"Instituto de Investigaciones Biol\u00f3gicas Clemente Estable","ror":"https://ror.org/05b50ej63","country_code":"UY","type":"nonprofit","lineage":["https://openalex.org/I4210098830","https://openalex.org/I4210157419"]}],"countries":["HU","UY"],"is_corresponding":false,"raw_author_name":"Carolina Echeverry","raw_affiliation_strings":["Departamento de Neurofarmacolog\u00eda Experimental","Instituto de Investigaciones Biol\u00f3gicas Clemente Estable"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento de Neurofarmacolog\u00eda Experimental","institution_ids":["https://openalex.org/I4210106880"]},{"raw_affiliation_string":"Instituto de Investigaciones Biol\u00f3gicas Clemente Estable","institution_ids":["https://openalex.org/I4210157419"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Margarita Gutierrez","orcid":null},"institutions":[{"id":"https://openalex.org/I134695357","display_name":"University of Talca","ror":"https://ror.org/01s4gpq44","country_code":"CL","type":"education","lineage":["https://openalex.org/I134695357"]},{"id":"https://openalex.org/I4210112570","display_name":"Instituto de Productos Naturales y Agrobiolog\u00eda","ror":"https://ror.org/028ev2d94","country_code":"ES","type":"facility","lineage":["https://openalex.org/I134820265","https://openalex.org/I4210112570"]}],"countries":["CL","ES"],"is_corresponding":false,"raw_author_name":"Margarita Gutierrez","raw_affiliation_strings":["Instituto de Qu\u00edmica de Recursos Naturales","Universidad de Talca"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Instituto de Qu\u00edmica de Recursos Naturales","institution_ids":["https://openalex.org/I4210112570"]},{"raw_affiliation_string":"Universidad de Talca","institution_ids":["https://openalex.org/I134695357"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Miguel Reyes-Parada","orcid":"https://orcid.org/0000-0002-2707-8110"},"institutions":[{"id":"https://openalex.org/I10457146","display_name":"Universidad de Santiago de Chile","ror":"https://ror.org/02ma57s91","country_code":"CL","type":"education","lineage":["https://openalex.org/I10457146"]},{"id":"https://openalex.org/I131141727","display_name":"Universidad de Ciencias Medicas","ror":"https://ror.org/033fgr632","country_code":"CR","type":"education","lineage":["https://openalex.org/I131141727"]}],"countries":["CL","CR"],"is_corresponding":false,"raw_author_name":"Miguel Reyes-Parada","raw_affiliation_strings":["Centro de Investigaci\u00f3n Biom\u00e9dica y Aplicada (CIBAP), Escuela de Medicina, Facultad de Ciencias M\u00e9dicas","Universidad de Santiago de Chile"],"raw_orcid":"https://orcid.org/0000-0002-2707-8110","affiliations":[{"raw_affiliation_string":"Centro de Investigaci\u00f3n Biom\u00e9dica y Aplicada (CIBAP), Escuela de Medicina, Facultad de Ciencias M\u00e9dicas","institution_ids":["https://openalex.org/I131141727"]},{"raw_affiliation_string":"Universidad de Santiago de Chile","institution_ids":["https://openalex.org/I10457146"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5126622339","display_name":"Ana Mart\u00ednez","orcid":null},"institutions":[{"id":"https://openalex.org/I2801357902","display_name":"Instituto de Salud Carlos III","ror":"https://ror.org/00ca2c886","country_code":"ES","type":"funder","lineage":["https://openalex.org/I2801357902","https://openalex.org/I4387152914"]},{"id":"https://openalex.org/I4210086696","display_name":"Biomedical Research Networking Center on Neurodegenerative Diseases","ror":"https://ror.org/00zca7903","country_code":"ES","type":"facility","lineage":["https://openalex.org/I4210086696"]},{"id":"https://openalex.org/I4210147680","display_name":"Centro de Investigaciones Biol\u00f3gicas Margarita Salas","ror":"https://ror.org/04advdf21","country_code":"ES","type":"facility","lineage":["https://openalex.org/I134820265","https://openalex.org/I4210147680"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Ana Mart\u00ednez","raw_affiliation_strings":["Centro de Investigaciones Biol\u00f3gicas \u201cMargarita Salas\u201d-CSIC","Centro de Investigaci\u00f3n Biom\u00e9dica en Red en Enfermedades Neurodegenerativas, (CIBERNED)","Instituto de Salud Carlos III"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centro de Investigaciones Biol\u00f3gicas \u201cMargarita Salas\u201d-CSIC","institution_ids":["https://openalex.org/I4210147680"]},{"raw_affiliation_string":"Centro de Investigaci\u00f3n Biom\u00e9dica en Red en Enfermedades Neurodegenerativas, (CIBERNED)","institution_ids":["https://openalex.org/I4210086696"]},{"raw_affiliation_string":"Instituto de Salud Carlos III","institution_ids":["https://openalex.org/I2801357902"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5110010787","display_name":"D Betancourt Ram\u00edrez","orcid":null},"institutions":[{"id":"https://openalex.org/I172787465","display_name":"University of Concepci\u00f3n","ror":"https://ror.org/0460jpj73","country_code":"CL","type":"education","lineage":["https://openalex.org/I172787465"]}],"countries":["CL"],"is_corresponding":true,"raw_author_name":"David Ram\u00edrez","raw_affiliation_strings":["Departamento de Farmacolog\u00eda, Facultad de Ciencias Biol\u00f3gicas","Universidad De Concepci\u00f3n"],"raw_orcid":"https://orcid.org/0000-0003-0002-1189","affiliations":[{"raw_affiliation_string":"Departamento de Farmacolog\u00eda, Facultad de Ciencias Biol\u00f3gicas","institution_ids":[]},{"raw_affiliation_string":"Universidad De Concepci\u00f3n","institution_ids":["https://openalex.org/I172787465"]}]}],"institutions":[],"countries_distinct_count":7,"institutions_distinct_count":14,"corresponding_author_ids":["https://openalex.org/A5110010787"],"corresponding_institution_ids":["https://openalex.org/I172787465"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.3605559,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"66","issue":"5","first_page":"2900","last_page":"2917"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":0.9697999954223633,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":0.9697999954223633,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.007400000002235174,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11818","display_name":"Nicotinic Acetylcholine Receptors Study","score":0.00419999985024333,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.6334999799728394},{"id":"https://openalex.org/keywords/acetylcholinesterase","display_name":"Acetylcholinesterase","score":0.6309000253677368},{"id":"https://openalex.org/keywords/monoamine-oxidase","display_name":"Monoamine oxidase","score":0.5296000242233276},{"id":"https://openalex.org/keywords/cholinergic","display_name":"Cholinergic","score":0.5160999894142151},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.49810001254081726},{"id":"https://openalex.org/keywords/protein-subunit","display_name":"Protein subunit","score":0.40119999647140503},{"id":"https://openalex.org/keywords/cannabinoid","display_name":"Cannabinoid","score":0.38370001316070557},{"id":"https://openalex.org/keywords/coupling","display_name":"Coupling (piping)","score":0.3483999967575073}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6334999799728394},{"id":"https://openalex.org/C2778816929","wikidata":"https://www.wikidata.org/wiki/Q22676679","display_name":"Acetylcholinesterase","level":3,"score":0.6309000253677368},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6158999800682068},{"id":"https://openalex.org/C2776024655","wikidata":"https://www.wikidata.org/wiki/Q410867","display_name":"Monoamine oxidase","level":3,"score":0.5296000242233276},{"id":"https://openalex.org/C22885893","wikidata":"https://www.wikidata.org/wiki/Q4862743","display_name":"Cholinergic","level":2,"score":0.5160999894142151},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.49810001254081726},{"id":"https://openalex.org/C104292427","wikidata":"https://www.wikidata.org/wiki/Q899781","display_name":"Protein subunit","level":3,"score":0.40119999647140503},{"id":"https://openalex.org/C2780871563","wikidata":"https://www.wikidata.org/wiki/Q422936","display_name":"Cannabinoid","level":3,"score":0.38370001316070557},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3781000077724457},{"id":"https://openalex.org/C131584629","wikidata":"https://www.wikidata.org/wiki/Q4308705","display_name":"Coupling (piping)","level":2,"score":0.3483999967575073},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.3474000096321106},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.34130001068115234},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.33980000019073486},{"id":"https://openalex.org/C80161118","wikidata":"https://www.wikidata.org/wiki/Q408520","display_name":"Acetylcholine receptor","level":3,"score":0.33329999446868896},{"id":"https://openalex.org/C2775910092","wikidata":"https://www.wikidata.org/wiki/Q180623","display_name":"Acetylcholine","level":2,"score":0.32710000872612},{"id":"https://openalex.org/C39398028","wikidata":"https://www.wikidata.org/wiki/Q18028862","display_name":"Monoamine oxidase B","level":4,"score":0.3240000009536743},{"id":"https://openalex.org/C148001335","wikidata":"https://www.wikidata.org/wiki/Q421237","display_name":"Cannabinoid receptor","level":4,"score":0.3188000023365021},{"id":"https://openalex.org/C182996813","wikidata":"https://www.wikidata.org/wiki/Q910847","display_name":"GSK-3","level":3,"score":0.3172999918460846},{"id":"https://openalex.org/C169760540","wikidata":"https://www.wikidata.org/wiki/Q207011","display_name":"Neuroscience","level":1,"score":0.3059999942779541},{"id":"https://openalex.org/C31896038","wikidata":"https://www.wikidata.org/wiki/Q415635","display_name":"Cholinesterase","level":2,"score":0.29980000853538513},{"id":"https://openalex.org/C2776038425","wikidata":"https://www.wikidata.org/wiki/Q2649417","display_name":"Allosteric modulator","level":4,"score":0.2824000120162964},{"id":"https://openalex.org/C2776156579","wikidata":"https://www.wikidata.org/wiki/Q417667","display_name":"Amyloid beta","level":3,"score":0.27480000257492065},{"id":"https://openalex.org/C135285700","wikidata":"https://www.wikidata.org/wiki/Q38173","display_name":"G protein-coupled receptor","level":3,"score":0.2671000063419342},{"id":"https://openalex.org/C93248783","wikidata":"https://www.wikidata.org/wiki/Q21150595","display_name":"Cannabinoid receptor type 2","level":5,"score":0.2549000084400177},{"id":"https://openalex.org/C2779059548","wikidata":"https://www.wikidata.org/wiki/Q383701","display_name":"Ach\u00e9","level":4,"score":0.25189998745918274}],"mesh":[{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000110","descriptor_name":"Acetylcholinesterase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000110","descriptor_name":"Acetylcholinesterase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":true},{"descriptor_ui":"D000544","descriptor_name":"Alzheimer Disease","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D002800","descriptor_name":"Cholinesterase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D002800","descriptor_name":"Cholinesterase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008995","descriptor_name":"Monoamine Oxidase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008995","descriptor_name":"Monoamine Oxidase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D053829","descriptor_name":"Amyloid Precursor Protein Secretases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.5c02202","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c02202","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:41728859","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41728859","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:digital.csic.es:10261/430077","is_oa":true,"landing_page_url":"http://hdl.handle.net/10261/430077","pdf_url":"https://digital.csic.es/bitstream/10261/430077/1/doc%20acceso%20Restringido.pdf","source":{"id":"https://openalex.org/S4306401639","display_name":"DIGITAL.CSIC (Spanish National Research Council (CSIC))","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I134820265","host_organization_name":"Consejo Superior de Investigaciones Cient\u00edficas","host_organization_lineage":["https://openalex.org/I134820265"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/publishedVersion"}],"best_oa_location":{"id":"pmh:oai:digital.csic.es:10261/430077","is_oa":true,"landing_page_url":"http://hdl.handle.net/10261/430077","pdf_url":"https://digital.csic.es/bitstream/10261/430077/1/doc%20acceso%20Restringido.pdf","source":{"id":"https://openalex.org/S4306401639","display_name":"DIGITAL.CSIC (Spanish National Research Council (CSIC))","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I134820265","host_organization_name":"Consejo Superior de Investigaciones Cient\u00edficas","host_organization_lineage":["https://openalex.org/I134820265"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/publishedVersion"},"sustainable_development_goals":[{"score":0.6250522136688232,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"awards":[{"id":"https://openalex.org/G2627973559","display_name":null,"funder_award_id":"022401RP","funder_id":"https://openalex.org/F4320334819","funder_display_name":"Departamento de Investigaciones Cient\u00edficas y Tecnol\u00f3gicas, Universidad de Santiago de Chile"},{"id":"https://openalex.org/G5126178554","display_name":null,"funder_award_id":"1220656","funder_id":"https://openalex.org/F4320338073","funder_display_name":"Fondo Nacional de Desarrollo Cient\u00edfico y Tecnol\u00f3gico"}],"funders":[{"id":"https://openalex.org/F4320334819","display_name":"Departamento de Investigaciones Cient\u00edficas y Tecnol\u00f3gicas, Universidad de Santiago de Chile","ror":"https://ror.org/02ma57s91"},{"id":"https://openalex.org/F4320338073","display_name":"Fondo Nacional de Desarrollo Cient\u00edfico y Tecnol\u00f3gico","ror":"https://ror.org/02ap3w078"}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W7131086672.pdf"},"referenced_works_count":84,"referenced_works":["https://openalex.org/W114941116","https://openalex.org/W1516646538","https://openalex.org/W1549819404","https://openalex.org/W1965607248","https://openalex.org/W1968928564","https://openalex.org/W1978009405","https://openalex.org/W1981775239","https://openalex.org/W1985588649","https://openalex.org/W1986973426","https://openalex.org/W1988037271","https://openalex.org/W1996719014","https://openalex.org/W1996806321","https://openalex.org/W1999491936","https://openalex.org/W2009423060","https://openalex.org/W2017704574","https://openalex.org/W2018633278","https://openalex.org/W2019269080","https://openalex.org/W2024921053","https://openalex.org/W2030588597","https://openalex.org/W2034549041","https://openalex.org/W2044947721","https://openalex.org/W2054253103","https://openalex.org/W2054881399","https://openalex.org/W2062671889","https://openalex.org/W2062792224","https://openalex.org/W2065122583","https://openalex.org/W2070966705","https://openalex.org/W2073533877","https://openalex.org/W2101363734","https://openalex.org/W2106383417","https://openalex.org/W2111200377","https://openalex.org/W2111863354","https://openalex.org/W2122429894","https://openalex.org/W2129153475","https://openalex.org/W2135732933","https://openalex.org/W2140247386","https://openalex.org/W2151514890","https://openalex.org/W2151697120","https://openalex.org/W2152161559","https://openalex.org/W2157312402","https://openalex.org/W2166507033","https://openalex.org/W2342297701","https://openalex.org/W2415242066","https://openalex.org/W2558366645","https://openalex.org/W2612344035","https://openalex.org/W2751976716","https://openalex.org/W2804136686","https://openalex.org/W2900457624","https://openalex.org/W2909055772","https://openalex.org/W2958665365","https://openalex.org/W2967922460","https://openalex.org/W3026018249","https://openalex.org/W3036213234","https://openalex.org/W3047078712","https://openalex.org/W3083586210","https://openalex.org/W3086524105","https://openalex.org/W3158317174","https://openalex.org/W3164909504","https://openalex.org/W3167019654","https://openalex.org/W3175677851","https://openalex.org/W4221151574","https://openalex.org/W4239226227","https://openalex.org/W4247759744","https://openalex.org/W4280537960","https://openalex.org/W4307208520","https://openalex.org/W4310329765","https://openalex.org/W4317867626","https://openalex.org/W4318319301","https://openalex.org/W4321488198","https://openalex.org/W4324356294","https://openalex.org/W4327680938","https://openalex.org/W4365454248","https://openalex.org/W4382343768","https://openalex.org/W4386537315","https://openalex.org/W4390501865","https://openalex.org/W4390646394","https://openalex.org/W4401624622","https://openalex.org/W4403579351","https://openalex.org/W4403940250","https://openalex.org/W4406511948","https://openalex.org/W4406823728","https://openalex.org/W4409160992","https://openalex.org/W4410952375","https://openalex.org/W4413861595"],"related_works":[],"abstract_inverted_index":{"Alzheimer's":[0],"disease":[1],"(AD)":[2],"is":[3],"a":[4,19,36,135,176,187],"neurodegenerative":[5],"disorder":[6],"(NDD)":[7],"associated":[8],"with":[9,138],"the":[10,28,69,116,130],"accumulation":[11],"of":[12,30,95],"beta-amyloid":[13],"plaques":[14],"(\u03b2A),":[15],"oxidative":[16],"stress,":[17],"and":[18,68,77,115,120,143,160],"decrease":[20],"in":[21,179],"cholinergic":[22],"activity":[23,140],"among":[24],"other":[25],"pathologies.":[26],"Given":[27],"limitations":[29],"current":[31],"treatments,":[32],"multitarget":[33,87,191],"strategies":[34],"present":[35],"promising":[37],"alternative.":[38],"In":[39,172],"this":[40],"study":[41],"we":[42],"prioritized":[43],"six":[44],"AD-related":[45],"protein":[46],"targets:":[47],"acetylcholinesterase":[48],"(AChE),":[49],"beta-secretase":[50],"1":[51],"(BACE-1),":[52],"cannabinoid":[53],"receptor":[54,72],"type":[55],"2":[56],"(CB2),":[57],"glycogen":[58],"synthase":[59],"kinase":[60],"3":[61],"beta":[62],"(GSK-3\u03b2),":[63],"monoamine":[64],"oxidase":[65],"A":[66],"(MAO-A),":[67],"neuronal":[70],"acetylcholine":[71],"subunit":[73],"alpha-7":[74],"(nAChR7).":[75],"Ligand-":[76],"structure-based":[78],"virtual":[79],"screening":[80],"methods":[81],"were":[82,106],"applied":[83],"to":[84,99,189],"identify":[85],"potential":[86,167],"directed":[88],"ligands":[89],"(MTDLs),":[90],"reducing":[91],"an":[92],"initial":[93],"database":[94],"14":[96],"million":[97],"compounds":[98],"21":[100],"early":[101],"stage":[102],"candidate":[103],"MTDLs,":[104],"that":[105],"tested":[107,131],"experimentally":[108,127],"against":[109,141,193],"AChE,":[110],"BACE-1,":[111],"GSK-3\u03b2,":[112,144],"MAO-A,":[113],"nAChR7,":[114],"additional":[117],"targets":[118,162],"BChE":[119],"MAO-B;":[121],"however,":[122],"CB2":[123],"could":[124],"not":[125],"be":[126],"assessed.":[128],"Among":[129],"molecules,":[132],"PJ17":[133,159,174],"exhibited":[134],"dual-target":[136],"profile":[137,178],"submicromolar":[139],"AChE":[142],"while":[145],"PJ11":[146],"showed":[147,175],"notable":[148],"MAO-B":[149],"inhibition.":[150],"Molecular":[151],"dynamics":[152],"simulations":[153],"revealed":[154],"key":[155],"common":[156],"interactions":[157],"between":[158],"those":[161],"providing":[163],"insights":[164],"into":[165],"its":[166,184],"for":[168],"further":[169],"hit-to-lead":[170],"optimization.":[171],"addition,":[173],"safe":[177],"cellular":[180],"primary":[181],"culture":[182],"suggesting":[183],"use":[185],"as":[186],"template":[188],"design":[190],"drugs":[192],"AD.":[194]},"counts_by_year":[],"updated_date":"2026-05-05T08:41:31.759640","created_date":"2026-02-24T00:00:00"}