{"id":"https://openalex.org/W2105183287","doi":"https://doi.org/10.1021/ci500437r","title":"Structure\u2013Activity Relationships of a Novel Capsid Targeted Inhibitor of HIV-1 Replication","display_name":"Structure\u2013Activity Relationships of a Novel Capsid Targeted Inhibitor of HIV-1 Replication","publication_year":2014,"publication_date":"2014-10-10","ids":{"openalex":"https://openalex.org/W2105183287","doi":"https://doi.org/10.1021/ci500437r","mag":"2105183287"},"language":"en","primary_location":{"id":"doi:10.1021/ci500437r","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500437r","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":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","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"],"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/A5025640535","display_name":"Sandhya Kortagere","orcid":"https://orcid.org/0000-0002-3532-8669"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Sandhya Kortagere","raw_affiliation_strings":["Department of Microbiology & Immunology and \u2021Department of Biochemistry & Molecular Biology, Drexel University College of Medicine , Philadelphia, Pennsylvania 19104, United States"],"affiliations":[{"raw_affiliation_string":"Department of Microbiology & Immunology and \u2021Department of Biochemistry & Molecular Biology, Drexel University College of Medicine , Philadelphia, Pennsylvania 19104, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101832102","display_name":"Jimmy P. Xu","orcid":"https://orcid.org/0000-0001-8437-8411"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Jimmy P. Xu","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5000056939","display_name":"Marie K. Mankowski","orcid":null},"institutions":[{"id":"https://openalex.org/I108109523","display_name":"Southern Research Institute","ror":"https://ror.org/0153ngy95","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I108109523"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Marie K. Mankowski","raw_affiliation_strings":["Department\rof Infectious Disease Research, Southern Research Institute, 431\rAviation Way, Frederick, Maryland 21701, United States","Department#R#of Infectious Disease Research, Southern Research Institute, 431#R#Aviation Way, Frederick, Maryland 21701, United States"],"affiliations":[{"raw_affiliation_string":"Department\rof Infectious Disease Research, Southern Research Institute, 431\rAviation Way, Frederick, Maryland 21701, United States","institution_ids":["https://openalex.org/I108109523"]},{"raw_affiliation_string":"Department#R#of Infectious Disease Research, Southern Research Institute, 431#R#Aviation Way, Frederick, Maryland 21701, United States","institution_ids":["https://openalex.org/I108109523"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5004932382","display_name":"Roger G. Ptak","orcid":"https://orcid.org/0000-0002-8492-3085"},"institutions":[{"id":"https://openalex.org/I108109523","display_name":"Southern Research Institute","ror":"https://ror.org/0153ngy95","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I108109523"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Roger G. Ptak","raw_affiliation_strings":["Department\rof Infectious Disease Research, Southern Research Institute, 431\rAviation Way, Frederick, Maryland 21701, United States","Department#R#of Infectious Disease Research, Southern Research Institute, 431#R#Aviation Way, Frederick, Maryland 21701, United States"],"affiliations":[{"raw_affiliation_string":"Department\rof Infectious Disease Research, Southern Research Institute, 431\rAviation Way, Frederick, Maryland 21701, United States","institution_ids":["https://openalex.org/I108109523"]},{"raw_affiliation_string":"Department#R#of Infectious Disease Research, Southern Research Institute, 431#R#Aviation Way, Frederick, Maryland 21701, United States","institution_ids":["https://openalex.org/I108109523"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5101803731","display_name":"Simon Cocklin","orcid":"https://orcid.org/0000-0002-9074-741X"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Simon Cocklin","raw_affiliation_strings":[],"affiliations":[]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5025640535"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.6069,"has_fulltext":false,"cited_by_count":23,"citation_normalized_percentile":{"value":0.66496164,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"54","issue":"11","first_page":"3080","last_page":"3090"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10112","display_name":"HIV Research and Treatment","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/2406","display_name":"Virology"},"field":{"id":"https://openalex.org/fields/24","display_name":"Immunology and Microbiology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10112","display_name":"HIV Research and Treatment","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/2406","display_name":"Virology"},"field":{"id":"https://openalex.org/fields/24","display_name":"Immunology and Microbiology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10526","display_name":"HIV/AIDS drug development and treatment","score":0.9998999834060669,"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/T10082","display_name":"HIV/AIDS Research and Interventions","score":0.9909999966621399,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/druggability","display_name":"Druggability","score":0.8316189050674438},{"id":"https://openalex.org/keywords/capsid","display_name":"Capsid","score":0.706457257270813},{"id":"https://openalex.org/keywords/viral-replication","display_name":"Viral replication","score":0.5209042429924011},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.5051191449165344},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.49185919761657715},{"id":"https://openalex.org/keywords/small-molecule","display_name":"Small molecule","score":0.4758151173591614},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.4665394127368927},{"id":"https://openalex.org/keywords/human-immunodeficiency-virus","display_name":"Human immunodeficiency virus (HIV)","score":0.4650159180164337},{"id":"https://openalex.org/keywords/surface-plasmon-resonance","display_name":"Surface plasmon resonance","score":0.45911070704460144},{"id":"https://openalex.org/keywords/peripheral-blood-mononuclear-cell","display_name":"Peripheral blood mononuclear cell","score":0.45734429359436035},{"id":"https://openalex.org/keywords/structure\u2013activity-relationship","display_name":"Structure\u2013activity relationship","score":0.4123797118663788},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.40386736392974854},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.39193424582481384},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.36610645055770874},{"id":"https://openalex.org/keywords/virology","display_name":"Virology","score":0.3154348134994507},{"id":"https://openalex.org/keywords/virus","display_name":"Virus","score":0.27668920159339905},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.27232229709625244},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.26398128271102905},{"id":"https://openalex.org/keywords/in-vitro","display_name":"In vitro","score":0.16221702098846436},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.1365126073360443},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.1158076822757721},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.09337714314460754},{"id":"https://openalex.org/keywords/gene","display_name":"Gene","score":0.08431047201156616}],"concepts":[{"id":"https://openalex.org/C10679952","wikidata":"https://www.wikidata.org/wiki/Q5308937","display_name":"Druggability","level":3,"score":0.8316189050674438},{"id":"https://openalex.org/C202878990","wikidata":"https://www.wikidata.org/wiki/Q830465","display_name":"Capsid","level":3,"score":0.706457257270813},{"id":"https://openalex.org/C140704245","wikidata":"https://www.wikidata.org/wiki/Q3933202","display_name":"Viral replication","level":3,"score":0.5209042429924011},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5051191449165344},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.49185919761657715},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.4758151173591614},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.4665394127368927},{"id":"https://openalex.org/C3013748606","wikidata":"https://www.wikidata.org/wiki/Q15787","display_name":"Human immunodeficiency virus (HIV)","level":2,"score":0.4650159180164337},{"id":"https://openalex.org/C106847996","wikidata":"https://www.wikidata.org/wiki/Q898756","display_name":"Surface plasmon resonance","level":3,"score":0.45911070704460144},{"id":"https://openalex.org/C137061746","wikidata":"https://www.wikidata.org/wiki/Q736033","display_name":"Peripheral blood mononuclear cell","level":3,"score":0.45734429359436035},{"id":"https://openalex.org/C193042331","wikidata":"https://www.wikidata.org/wiki/Q1772003","display_name":"Structure\u2013activity relationship","level":3,"score":0.4123797118663788},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.40386736392974854},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.39193424582481384},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.36610645055770874},{"id":"https://openalex.org/C159047783","wikidata":"https://www.wikidata.org/wiki/Q7215","display_name":"Virology","level":1,"score":0.3154348134994507},{"id":"https://openalex.org/C2522874641","wikidata":"https://www.wikidata.org/wiki/Q808","display_name":"Virus","level":2,"score":0.27668920159339905},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.27232229709625244},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.26398128271102905},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.16221702098846436},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.1365126073360443},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.1158076822757721},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.09337714314460754},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.08431047201156616},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C155672457","wikidata":"https://www.wikidata.org/wiki/Q61231","display_name":"Nanoparticle","level":2,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/ci500437r","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500437r","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":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmh:oai:europepmc.org:3575424","is_oa":false,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4245176","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"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":"Text"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","score":0.8399999737739563,"display_name":"Good health and well-being"}],"awards":[{"id":"https://openalex.org/G422975978","display_name":null,"funder_award_id":"1R21AI087388-01A1","funder_id":"https://openalex.org/F4320337355","funder_display_name":"National Institute of Allergy and Infectious Diseases"}],"funders":[{"id":"https://openalex.org/F4320308109","display_name":"Pennsylvania Department of Health","ror":"https://ror.org/00ra1fg11"},{"id":"https://openalex.org/F4320310343","display_name":"Drexel University","ror":"https://ror.org/04bdffz58"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320337355","display_name":"National Institute of Allergy and Infectious Diseases","ror":"https://ror.org/043z4tv69"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":42,"referenced_works":["https://openalex.org/W1816747902","https://openalex.org/W1964022123","https://openalex.org/W1965501423","https://openalex.org/W1972147363","https://openalex.org/W1977487387","https://openalex.org/W1979574215","https://openalex.org/W1987674285","https://openalex.org/W1993452562","https://openalex.org/W2000310558","https://openalex.org/W2003527687","https://openalex.org/W2021064626","https://openalex.org/W2027256760","https://openalex.org/W2028136402","https://openalex.org/W2033637003","https://openalex.org/W2034676311","https://openalex.org/W2035628504","https://openalex.org/W2039324191","https://openalex.org/W2051052747","https://openalex.org/W2052146571","https://openalex.org/W2057040546","https://openalex.org/W2060959208","https://openalex.org/W2062229879","https://openalex.org/W2063702342","https://openalex.org/W2066288117","https://openalex.org/W2070769745","https://openalex.org/W2076877843","https://openalex.org/W2082314789","https://openalex.org/W2088706364","https://openalex.org/W2103299776","https://openalex.org/W2109870705","https://openalex.org/W2112342170","https://openalex.org/W2114872199","https://openalex.org/W2117091532","https://openalex.org/W2119172036","https://openalex.org/W2133950160","https://openalex.org/W2135035609","https://openalex.org/W2148372587","https://openalex.org/W2154429891","https://openalex.org/W2156696460","https://openalex.org/W2156829363","https://openalex.org/W2162588806","https://openalex.org/W2167913336"],"related_works":["https://openalex.org/W2124891985","https://openalex.org/W3027876220","https://openalex.org/W2765760205","https://openalex.org/W3044962842","https://openalex.org/W2035899799","https://openalex.org/W1975172776","https://openalex.org/W2163326247","https://openalex.org/W4392624018","https://openalex.org/W3125347272","https://openalex.org/W1883388481"],"abstract_inverted_index":{"Despite":[0],"the":[1,11,19,25,64,71,89,96,131,170],"considerable":[2],"successes":[3],"of":[4,13,21,30,36,91,100,110,133,172],"highly":[5],"active":[6],"antiretroviral":[7,31],"therapy":[8],"(HAART)":[9],"for":[10,27],"treatment":[12],"HIV/AIDS,":[14],"cumulative":[15],"drug":[16],"toxicities":[17],"and":[18,46,87,137,186],"development":[20],"multidrug-resistant":[22],"virus":[23],"necessitate":[24],"search":[26],"new":[28],"classes":[29],"agents":[32],"with":[33,79,202],"novel":[34,58],"modes":[35],"action.":[37],"The":[38],"HIV-1":[39,155,177,189],"capsid":[40],"(CA)":[41],"protein":[42,191],"has":[43],"been":[44],"structurally":[45],"functionally":[47],"characterized":[48],"as":[49,130],"a":[50,57],"druggable":[51],"target.":[52],"We":[53],"have":[54,94],"recently":[55],"designed":[56,113],"small":[59],"molecule":[60],"inhibitor":[61],"I-XW-053":[62,101,111,152,187],"using":[63,104,210],"hybrid":[65],"structure":[66,97],"based":[67,123],"method":[68],"to":[69,85,145,175,188,197],"block":[70],"interface":[72,199],"between":[73],"CA":[74,178,190],"N-terminal":[75],"domains":[76,122],"(NTD\u2013NTD":[77],"interface)":[78],"micromolar":[80],"affinity.":[81],"In":[82],"an":[83,148],"effort":[84],"optimize":[86],"improve":[88],"efficacy":[90],"I-XW-053,":[92],"we":[93],"developed":[95],"activity":[98],"relationship":[99],"compound":[102,173,184],"series":[103],"ligand":[105,126],"efficiency":[106,127,135,139],"methods.":[107],"Fifty-six":[108],"analogues":[109],"were":[112],"that":[114,193],"could":[115],"be":[116],"subclassified":[117],"into":[118],"four":[119],"different":[120,203],"core":[121],"on":[124,183],"their":[125],"values":[128],"computed":[129],"ratio":[132],"binding":[134,171,204],"(BEI)":[136],"surface":[138],"(SEI)":[140],"indices.":[141],"Compound":[142],"34":[143,174,185],"belonging":[144],"subcore-3":[146],"showed":[147],"11-fold":[149],"improvement":[150],"over":[151],"in":[153,157],"blocking":[154],"replication":[156],"primary":[158],"human":[159],"peripheral":[160],"blood":[161],"mononuclear":[162],"cells":[163],"(PBMCs).":[164],"Surface":[165],"plasmon":[166],"resonance":[167],"experiments":[168],"confirmed":[169],"purified":[176],"protein.":[179],"Molecular":[180],"docking":[181],"studies":[182],"suggested":[192],"they":[194],"both":[195],"bind":[196],"NTD\u2013NTD":[198],"region":[200],"but":[201],"modes,":[205],"which":[206],"was":[207],"further":[208],"validated":[209],"site-directed":[211],"mutagenesis":[212],"studies.":[213]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":5},{"year":2020,"cited_by_count":4},{"year":2019,"cited_by_count":5},{"year":2018,"cited_by_count":3},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":2}],"updated_date":"2026-03-20T23:20:44.827607","created_date":"2025-10-10T00:00:00"}