{"id":"https://openalex.org/W2025504565","doi":"https://doi.org/10.1016/s0097-8485(99)00076-5","title":"Characteristics of the ligand\u2013binding site interaction for a series of arecoline-derived muscarinic agonists: a quantum chemical study","display_name":"Characteristics of the ligand\u2013binding site interaction for a series of arecoline-derived muscarinic agonists: a quantum chemical study","publication_year":2000,"publication_date":"2000-05-01","ids":{"openalex":"https://openalex.org/W2025504565","doi":"https://doi.org/10.1016/s0097-8485(99)00076-5","mag":"2025504565","pmid":"https://pubmed.ncbi.nlm.nih.gov/10816011"},"language":"en","primary_location":{"id":"doi:10.1016/s0097-8485(99)00076-5","is_oa":false,"landing_page_url":"https://doi.org/10.1016/s0097-8485(99)00076-5","pdf_url":null,"source":{"id":"https://openalex.org/S4210194753","display_name":"Computers & Chemistry","issn_l":"0097-8485","issn":["0097-8485","1879-0763"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320146","host_organization_name":"Pergamon Press","host_organization_lineage":["https://openalex.org/P4310320146"],"host_organization_lineage_names":["Pergamon Press"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computers & Chemistry","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5018498247","display_name":"Ewa Broc\u0142awik","orcid":"https://orcid.org/0000-0002-6777-329X"},"institutions":[{"id":"https://openalex.org/I4210125256","display_name":"Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences","ror":"https://ror.org/02xvrx776","country_code":"PL","type":"facility","lineage":["https://openalex.org/I4210125256","https://openalex.org/I99542240"]}],"countries":["PL"],"is_corresponding":true,"raw_author_name":"Ewa Broclawik","raw_affiliation_strings":["Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Cracow. broclawi@trurl.ch.uj.edu.pl","Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Cracow"],"affiliations":[{"raw_affiliation_string":"Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Cracow. broclawi@trurl.ch.uj.edu.pl","institution_ids":["https://openalex.org/I4210125256"]},{"raw_affiliation_string":"Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences, Cracow","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5051024389","display_name":"Tomasz Borowski","orcid":"https://orcid.org/0000-0002-3450-3576"},"institutions":[{"id":"https://openalex.org/I126596746","display_name":"Jagiellonian University","ror":"https://ror.org/03bqmcz70","country_code":"PL","type":"education","lineage":["https://openalex.org/I126596746"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Tomasz Borowski","raw_affiliation_strings":["Faculty of Chemistry, Jagiellonian University, Ingardena 3, Cracow 30-060, Poland","Faculty of Chemistry, Jagiellonian University, Ingardena 3, Cracow, 30-060, Poland"],"affiliations":[{"raw_affiliation_string":"Faculty of Chemistry, Jagiellonian University, Ingardena 3, Cracow 30-060, Poland","institution_ids":["https://openalex.org/I126596746"]},{"raw_affiliation_string":"Faculty of Chemistry, Jagiellonian University, Ingardena 3, Cracow, 30-060, Poland","institution_ids":["https://openalex.org/I126596746"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5018498247"],"corresponding_institution_ids":["https://openalex.org/I4210125256"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.08798412,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":93},"biblio":{"volume":"24","issue":"3-4","first_page":"411","last_page":"420"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9947999715805054,"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"}},"topics":[{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9947999715805054,"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"}},{"id":"https://openalex.org/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.9941999912261963,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13160","display_name":"Synthesis and Biological Evaluation","score":0.9929999709129333,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/arecoline","display_name":"Arecoline","score":0.9242628812789917},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7744021415710449},{"id":"https://openalex.org/keywords/muscarinic-acetylcholine-receptor","display_name":"Muscarinic acetylcholine receptor","score":0.7475691437721252},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.5655606985092163},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.5039655566215515},{"id":"https://openalex.org/keywords/bicyclic-molecule","display_name":"Bicyclic molecule","score":0.4520537555217743},{"id":"https://openalex.org/keywords/pharmacophore","display_name":"Pharmacophore","score":0.42205560207366943},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.38840731978416443},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.2229672074317932},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.0820414125919342}],"concepts":[{"id":"https://openalex.org/C2781277053","wikidata":"https://www.wikidata.org/wiki/Q423515","display_name":"Arecoline","level":4,"score":0.9242628812789917},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7744021415710449},{"id":"https://openalex.org/C33789571","wikidata":"https://www.wikidata.org/wiki/Q410959","display_name":"Muscarinic acetylcholine receptor","level":3,"score":0.7475691437721252},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.5655606985092163},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.5039655566215515},{"id":"https://openalex.org/C24961977","wikidata":"https://www.wikidata.org/wiki/Q225972","display_name":"Bicyclic molecule","level":2,"score":0.4520537555217743},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.42205560207366943},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.38840731978416443},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.2229672074317932},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0820414125919342}],"mesh":[{"descriptor_ui":"D001115","descriptor_name":"Arecoline","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D001115","descriptor_name":"Arecoline","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D001115","descriptor_name":"Arecoline","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D001115","descriptor_name":"Arecoline","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D001115","descriptor_name":"Arecoline","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D001115","descriptor_name":"Arecoline","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D001115","descriptor_name":"Arecoline","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001115","descriptor_name":"Arecoline","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001115","descriptor_name":"Arecoline","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001643","descriptor_name":"Bridged Bicyclo Compounds","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D001643","descriptor_name":"Bridged Bicyclo Compounds","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D001643","descriptor_name":"Bridged Bicyclo Compounds","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D001643","descriptor_name":"Bridged Bicyclo Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001643","descriptor_name":"Bridged Bicyclo Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001643","descriptor_name":"Bridged Bicyclo Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004563","descriptor_name":"Electrochemistry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004563","descriptor_name":"Electrochemistry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004563","descriptor_name":"Electrochemistry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004578","descriptor_name":"Electron Spin Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004578","descriptor_name":"Electron Spin Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004578","descriptor_name":"Electron Spin Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004583","descriptor_name":"Electrons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004583","descriptor_name":"Electrons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004583","descriptor_name":"Electrons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007555","descriptor_name":"Isoxazoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D007555","descriptor_name":"Isoxazoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D007555","descriptor_name":"Isoxazoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D007555","descriptor_name":"Isoxazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007555","descriptor_name":"Isoxazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007555","descriptor_name":"Isoxazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","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":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011976","descriptor_name":"Receptors, Muscarinic","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D011976","descriptor_name":"Receptors, Muscarinic","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D011976","descriptor_name":"Receptors, Muscarinic","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D011976","descriptor_name":"Receptors, Muscarinic","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011976","descriptor_name":"Receptors, Muscarinic","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011976","descriptor_name":"Receptors, Muscarinic","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018721","descriptor_name":"Muscarinic Agonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D018721","descriptor_name":"Muscarinic Agonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D018721","descriptor_name":"Muscarinic Agonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D018721","descriptor_name":"Muscarinic Agonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018721","descriptor_name":"Muscarinic Agonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018721","descriptor_name":"Muscarinic Agonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1016/s0097-8485(99)00076-5","is_oa":false,"landing_page_url":"https://doi.org/10.1016/s0097-8485(99)00076-5","pdf_url":null,"source":{"id":"https://openalex.org/S4210194753","display_name":"Computers & Chemistry","issn_l":"0097-8485","issn":["0097-8485","1879-0763"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320146","host_organization_name":"Pergamon Press","host_organization_lineage":["https://openalex.org/P4310320146"],"host_organization_lineage_names":["Pergamon Press"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computers & Chemistry","raw_type":"journal-article"},{"id":"pmid:10816011","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/10816011","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":"Computers & chemistry","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/16","display_name":"Peace, Justice and strong institutions","score":0.7799999713897705}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":21,"referenced_works":["https://openalex.org/W207764611","https://openalex.org/W632576184","https://openalex.org/W1524023824","https://openalex.org/W1963654410","https://openalex.org/W1991832576","https://openalex.org/W1994972518","https://openalex.org/W1995919021","https://openalex.org/W2007438918","https://openalex.org/W2009423131","https://openalex.org/W2011805684","https://openalex.org/W2023707016","https://openalex.org/W2033167642","https://openalex.org/W2038533471","https://openalex.org/W2071185694","https://openalex.org/W2072773374","https://openalex.org/W2077973224","https://openalex.org/W2121936418","https://openalex.org/W2127336290","https://openalex.org/W2230728100","https://openalex.org/W2949226971","https://openalex.org/W2953260097"],"related_works":["https://openalex.org/W4253005425","https://openalex.org/W2060301081","https://openalex.org/W1989649997","https://openalex.org/W1972169338","https://openalex.org/W2810957490","https://openalex.org/W2169529790","https://openalex.org/W2006121622","https://openalex.org/W4206059121","https://openalex.org/W3153909401","https://openalex.org/W2118073681"],"abstract_inverted_index":null,"counts_by_year":[{"year":2021,"cited_by_count":1}],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}