{"id":"https://openalex.org/W324339866","doi":null,"title":"Exploring binding mode for styrylquinoline HIV-1 integrase inhibitors using comparative molecular field analysis and docking studies.","display_name":"Exploring binding mode for styrylquinoline HIV-1 integrase inhibitors using comparative molecular field analysis and docking studies.","publication_year":2004,"publication_date":"2004-07-01","ids":{"openalex":"https://openalex.org/W324339866","mag":"324339866","pmid":"https://pubmed.ncbi.nlm.nih.gov/15210071"},"language":"en","primary_location":{"id":"pmid:15210071","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/15210071","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,"listed_in":[],"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":"Acta pharmacologica Sinica","raw_type":"Comparative Study"},"volume":null,"type":"article","indexed_in":["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/A5102922443","display_name":"Xiaohui Ma","orcid":"https://orcid.org/0000-0002-7424-9349","observed_orcids":["https://orcid.org/0000-0002-7424-9349"]},"institutions":[{"id":"https://openalex.org/I37796252","display_name":"Beijing University of Technology","ror":"https://ror.org/037b1pp87","country_code":"CN","type":"education","lineage":["https://openalex.org/I37796252"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiao-hui Ma","raw_affiliation_strings":["College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100022, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100022, China","institution_ids":["https://openalex.org/I37796252"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100357468","display_name":"Xiaoyi Zhang","orcid":"https://orcid.org/0000-0002-4988-819X","observed_orcids":["https://orcid.org/0000-0002-4988-819X"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Xiao-yi Zhang","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5004000951","display_name":"Jianjun Tan","orcid":"https://orcid.org/0000-0003-3573-0807","observed_orcids":["https://orcid.org/0000-0003-3573-0807"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Jian-jun Tan","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022829684","display_name":"Weizu Chen","orcid":"https://orcid.org/0000-0002-9253-2834","observed_orcids":["https://orcid.org/0000-0002-9253-2834"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Wei-zu Chen","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5013264665","display_name":"Cunxin Wang","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Cun-xin Wang","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":1.7384,"has_fulltext":false,"cited_by_count":24,"citation_normalized_percentile":{"value":0.8292699,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"25","issue":"7","first_page":"950","last_page":"8"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9883000254631042,"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"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9883000254631042,"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/T10526","display_name":"HIV/AIDS drug development and treatment","score":0.00800000037997961,"subfield":{"id":"https://openalex.org/subfields/2725","display_name":"Infectious Diseases"},"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/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":0.00019999999494757503,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/hiv-1-integrase-inhibitors","display_name":"HIV-1 integrase inhibitors","score":0.9599999785423279},{"id":"https://openalex.org/keywords/comfa","display_name":"CoMFA","score":0.8560000061988831},{"id":"https://openalex.org/keywords/3d-qsar","display_name":"3D-QSAR","score":0.9679999947547913},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.8889999985694885},{"id":"https://openalex.org/keywords/binding-mode","display_name":"binding mode","score":0.9409999847412109},{"id":"https://openalex.org/keywords/pharmacophore","display_name":"pharmacophore","score":0.7900000214576721},{"id":"https://openalex.org/keywords/divalent-metal-cofactors","display_name":"divalent metal cofactors","score":0.7409999966621399},{"id":"https://openalex.org/keywords/magnesium-binding","display_name":"magnesium binding","score":0.7480000257492065},{"id":"https://openalex.org/keywords/binding-affinity","display_name":"binding affinity","score":0.5139999985694885},{"id":"https://openalex.org/keywords/antiviral-drug-design","display_name":"antiviral drug design","score":0.7279999852180481}],"concepts":[{"id":"https://openalex.org/C14430832","wikidata":"https://www.wikidata.org/wiki/Q412550","display_name":"Integrase","level":3,"score":0.9189739227294922},{"id":"https://openalex.org/C2780152424","wikidata":"https://www.wikidata.org/wiki/Q4826062","display_name":"AutoDock","level":4,"score":0.8101526498794556},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.7643213868141174},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.73501056432724},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6701558232307434},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.6174558401107788},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.6052543520927429},{"id":"https://openalex.org/C2777302000","wikidata":"https://www.wikidata.org/wiki/Q412251","display_name":"Integrase inhibitor","level":5,"score":0.47167572379112244},{"id":"https://openalex.org/C3013748606","wikidata":"https://www.wikidata.org/wiki/Q15787","display_name":"Human immunodeficiency virus (HIV)","level":2,"score":0.1836671233177185},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.12535202503204346},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.09430617094039917},{"id":"https://openalex.org/C2993143319","wikidata":"https://www.wikidata.org/wiki/Q583050","display_name":"Antiretroviral therapy","level":4,"score":0.07917404174804688},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0759689211845398},{"id":"https://openalex.org/C142462285","wikidata":"https://www.wikidata.org/wiki/Q2528140","display_name":"Viral load","level":3,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C203014093","wikidata":"https://www.wikidata.org/wiki/Q101929","display_name":"Immunology","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011804","descriptor_name":"Quinolines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011804","descriptor_name":"Quinolines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015497","descriptor_name":"HIV-1","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019427","descriptor_name":"HIV Integrase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D019428","descriptor_name":"HIV Integrase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D019428","descriptor_name":"HIV Integrase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"pmid:15210071","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/15210071","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,"listed_in":[],"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":"Acta pharmacologica Sinica","raw_type":"Comparative Study"},{"id":"mag:1588282891","doi":null,"is_oa":false,"landing_page_url":"http://www.cqvip.com/QK/95561A/200407/10086589.html","pdf_url":null,"source":{"id":"https://openalex.org/S4306542255","display_name":"\u4e2d\u56fd\u836f\u7406\u5b66\u62a5\uff1a\u82f1\u6587\u7248","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":"\u4e2d\u56fd\u836f\u7406\u5b66\u62a5\uff1a\u82f1\u6587\u7248","raw_type":null},{"id":"mag:324339866","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/15210071","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,"listed_in":[],"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":null,"is_accepted":false,"is_published":false,"raw_source_name":"PubMed","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"sustainable_development_goals_aurora":[{"score":0.550000011920929,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":25,"referenced_works":["https://openalex.org/W1595607816","https://openalex.org/W1833342122","https://openalex.org/W1975940894","https://openalex.org/W1979989142","https://openalex.org/W1985533665","https://openalex.org/W1988771765","https://openalex.org/W1995020832","https://openalex.org/W1997844736","https://openalex.org/W2001253794","https://openalex.org/W2001601356","https://openalex.org/W2003986438","https://openalex.org/W2008041994","https://openalex.org/W2012404856","https://openalex.org/W2050310420","https://openalex.org/W2063060349","https://openalex.org/W2067663373","https://openalex.org/W2074002287","https://openalex.org/W2076850094","https://openalex.org/W2077973224","https://openalex.org/W2082984896","https://openalex.org/W2108106133","https://openalex.org/W2158534713","https://openalex.org/W2171711893","https://openalex.org/W2324965375","https://openalex.org/W3027678366"],"related_works":["https://openalex.org/W7098694536","https://openalex.org/W2154759769","https://openalex.org/W2068733947","https://openalex.org/W1974709033","https://openalex.org/W1471626685","https://openalex.org/W1982392280","https://openalex.org/W2003986438","https://openalex.org/W2060090681","https://openalex.org/W3148276133","https://openalex.org/W2752676750"],"abstract_inverted_index":{"AIM:":[0],"To":[1],"understand":[2],"pharmacophore":[3],"properties":[4],"of":[5,12,30,42,49,54,62,71,85,125,170,204],"styrylquinoline":[6,31],"derivatives":[7],"and":[8,45,64,74,96,103,137,175,211],"to":[9,23,101,149],"design":[10,199],"inhibitors":[11,172,210],"HIV-1":[13],"integrase.":[14,212],"METHODS:":[15],"Comparative":[16],"molecular":[17],"field":[18],"analysis":[19,61],"(CoMFA)":[20],"was":[21,57,76,89,108],"performed":[22],"analyze":[24],"three-dimensional":[25],"quantitative":[26],"structure-activity":[27],"relationship":[28],"(3D-QSAR)":[29],"derivatives.":[32],"Thirty-eight":[33],"compounds":[34,44,73,88],"were":[35],"randomly":[36],"divided":[37],"into":[38],"a":[39,46,132,138,163],"training":[40,87],"set":[41,48],"28":[43],"test":[47,112],"10":[50],"compounds.":[51],"The":[52,82,114,180],"stability":[53],"3D-QSAR":[55],"models":[56],"proved":[58],"by":[59,78,110],"the":[60,68,86,106,111,122,144,150,156,167,171,185,205],"cross-validated":[63,93],"non-cross-validated":[65],"methods.":[66],"Moreover,":[67,160],"binding":[69,168,206],"mode":[70],"these":[72,126,209],"integrase":[75,157,174],"constructed":[77],"AutoDock":[79],"program.":[80],"RESULTS:":[81],"CoMFA":[83,116,186],"model":[84,107,187],"reasonably":[90],"predicted":[91],"with":[92,173,189],"coefficient":[94],"(q2)":[95],"conventional":[97],"(r2)":[98],"values":[99],"(up":[100],"0.696":[102],"0.754).":[104],"Then":[105],"validated":[109],"set.":[113],"resulting":[115],"maps":[117],"visualized":[118],"structural":[119],"requirements":[120],"for":[121,197],"biological":[123],"activity":[124],"inhibitors.":[127],"Docking":[128],"results":[129,191],"showed":[130],"that":[131,184],"carboxyl":[133],"group":[134,140],"at":[135,141],"C-7":[136],"hydroxyl":[139],"C-8":[142],"in":[143],"quinoline":[145],"subunit,":[146],"bound":[147],"closely":[148],"divalent":[151],"metal":[152],"cofactor":[153],"(Mg2+)":[154],"around":[155],"catalytic":[158],"site.":[159],"there":[161],"is":[162],"linear":[164],"correlation":[165],"between":[166,208],"energy":[169],"their":[176],"inhibitory":[177],"effect.":[178],"CONCLUSIONS:":[179],"present":[181],"study":[182],"indicated":[183],"together":[188],"docking":[190],"could":[192],"give":[193],"us":[194],"helpful":[195],"hints":[196],"drug":[198],"as":[200,202],"well":[201],"interpretation":[203],"affinity":[207]},"counts_by_year":[{"year":2020,"cited_by_count":2},{"year":2016,"cited_by_count":2},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":3}],"updated_date":"2026-10-31T12:09:11.096373","created_date":"2016-06-24T00:00:00"}
