{"id":"https://openalex.org/W4307341043","doi":"https://doi.org/10.1021/acs.jcim.2c01018","title":"Discovery of Chemokine CXCL12 Inhibitors by Tandem Application of Virtual Screening and NMR Spectrometry","display_name":"Discovery of Chemokine CXCL12 Inhibitors by Tandem Application of Virtual Screening and NMR Spectrometry","publication_year":2022,"publication_date":"2022-10-26","ids":{"openalex":"https://openalex.org/W4307341043","doi":"https://doi.org/10.1021/acs.jcim.2c01018","pmid":"https://pubmed.ncbi.nlm.nih.gov/36288081"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c01018","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c01018","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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5103189030","display_name":"Jiao Zhou","orcid":"https://orcid.org/0000-0002-4015-427X"},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jiao Zhou","raw_affiliation_strings":["Instrumental Analysis & Research Center, School of Chemistry, Sun Yat-Sen University, Guangzhou 510275, China"],"raw_orcid":"https://orcid.org/0000-0002-4015-427X","affiliations":[{"raw_affiliation_string":"Instrumental Analysis & Research Center, School of Chemistry, Sun Yat-Sen University, Guangzhou 510275, China","institution_ids":["https://openalex.org/I157773358"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100317957","display_name":"Wei Li","orcid":"https://orcid.org/0000-0001-5192-4914"},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Wei Li","raw_affiliation_strings":["Instrumental Analysis & Research Center, School of Chemistry, Sun Yat-Sen University, Guangzhou 510275, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Instrumental Analysis & Research Center, School of Chemistry, Sun Yat-Sen University, Guangzhou 510275, China","institution_ids":["https://openalex.org/I157773358"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029735784","display_name":"Shanyue Guan","orcid":"https://orcid.org/0000-0001-9842-7982"},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Shanyue Guan","raw_affiliation_strings":["Instrumental Analysis & Research Center, School of Chemistry, Sun Yat-Sen University, Guangzhou 510275, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Instrumental Analysis & Research Center, School of Chemistry, Sun Yat-Sen University, Guangzhou 510275, China","institution_ids":["https://openalex.org/I157773358"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Xiaohong Chen","orcid":null},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiaohong Chen","raw_affiliation_strings":["Instrumental Analysis & Research Center, School of Chemistry, Sun Yat-Sen University, Guangzhou 510275, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Instrumental Analysis & Research Center, School of Chemistry, Sun Yat-Sen University, Guangzhou 510275, China","institution_ids":["https://openalex.org/I157773358"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100408575","display_name":"Xiang Liu","orcid":"https://orcid.org/0000-0001-6973-3809"},"institutions":[{"id":"https://openalex.org/I190242452","display_name":"Guangdong Pharmaceutical University","ror":"https://ror.org/02vg7mz57","country_code":"CN","type":"education","lineage":["https://openalex.org/I190242452"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiang Liu","raw_affiliation_strings":["School of Chemistry and Chemical Engineering, Guangdong Pharmaceutical University, Zhongshan 528458, China"],"raw_orcid":"https://orcid.org/0000-0001-6973-3809","affiliations":[{"raw_affiliation_string":"School of Chemistry and Chemical Engineering, Guangdong Pharmaceutical University, Zhongshan 528458, China","institution_ids":["https://openalex.org/I190242452"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5109171627","display_name":"Weiyan Shao","orcid":null},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Weiyan Shao","raw_affiliation_strings":["School of Pharmaceutical Science, Sun Yat-Sen University, Guangzhou 510006, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmaceutical Science, Sun Yat-Sen University, Guangzhou 510006, China","institution_ids":["https://openalex.org/I157773358"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5109171627"],"corresponding_institution_ids":["https://openalex.org/I157773358"],"apc_list":null,"apc_paid":null,"fwci":0.1025,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.47471795,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":94},"biblio":{"volume":"62","issue":"22","first_page":"5729","last_page":"5737"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11532","display_name":"Chemokine receptors and signaling","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"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/T11532","display_name":"Chemokine receptors and signaling","score":0.9984999895095825,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"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/T11385","display_name":"Natural product bioactivities and synthesis","score":0.9970999956130981,"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/T11668","display_name":"interferon and immune responses","score":0.9970999956130981,"subfield":{"id":"https://openalex.org/subfields/2403","display_name":"Immunology"},"field":{"id":"https://openalex.org/fields/24","display_name":"Immunology and Microbiology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/triterpene","display_name":"Triterpene","score":0.7507432103157043},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.6942505836486816},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5815776586532593},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5691813826560974},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5674600601196289},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.5232980847358704},{"id":"https://openalex.org/keywords/druggability","display_name":"Druggability","score":0.5109940767288208},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.44310617446899414},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.4154939651489258},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.34032928943634033},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.3214641809463501},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2907167077064514},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.24035069346427917},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.13050222396850586}],"concepts":[{"id":"https://openalex.org/C2780527577","wikidata":"https://www.wikidata.org/wiki/Q2915788","display_name":"Triterpene","level":3,"score":0.7507432103157043},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6942505836486816},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5815776586532593},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5691813826560974},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5674600601196289},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5232980847358704},{"id":"https://openalex.org/C10679952","wikidata":"https://www.wikidata.org/wiki/Q5308937","display_name":"Druggability","level":3,"score":0.5109940767288208},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.44310617446899414},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.4154939651489258},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.34032928943634033},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.3214641809463501},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2907167077064514},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.24035069346427917},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.13050222396850586},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","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/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C204787440","wikidata":"https://www.wikidata.org/wiki/Q188504","display_name":"Alternative medicine","level":2,"score":0.0}],"mesh":[{"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":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014315","descriptor_name":"Triterpenes","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D014315","descriptor_name":"Triterpenes","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D014315","descriptor_name":"Triterpenes","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D019718","descriptor_name":"Receptors, CXCR4","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019718","descriptor_name":"Receptors, CXCR4","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019718","descriptor_name":"Receptors, CXCR4","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054377","descriptor_name":"Chemokine CXCL12","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D054377","descriptor_name":"Chemokine CXCL12","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D054377","descriptor_name":"Chemokine CXCL12","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking 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},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.2c01018","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c01018","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:36288081","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36288081","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}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3","score":0.800000011920929}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":35,"referenced_works":["https://openalex.org/W97158386","https://openalex.org/W1484793323","https://openalex.org/W1586392520","https://openalex.org/W1964953009","https://openalex.org/W1968319881","https://openalex.org/W1969236082","https://openalex.org/W1976792933","https://openalex.org/W1977773503","https://openalex.org/W1983216147","https://openalex.org/W1997470573","https://openalex.org/W2000178617","https://openalex.org/W2045633662","https://openalex.org/W2073812105","https://openalex.org/W2085551556","https://openalex.org/W2115778648","https://openalex.org/W2122527978","https://openalex.org/W2134389003","https://openalex.org/W2147169218","https://openalex.org/W2153960708","https://openalex.org/W2325535964","https://openalex.org/W2606565625","https://openalex.org/W2764179479","https://openalex.org/W2790220533","https://openalex.org/W2793168949","https://openalex.org/W2890435361","https://openalex.org/W2894379436","https://openalex.org/W2905910456","https://openalex.org/W2911526204","https://openalex.org/W2916383095","https://openalex.org/W2966710588","https://openalex.org/W2968508798","https://openalex.org/W2977626651","https://openalex.org/W3002395559","https://openalex.org/W3041523286","https://openalex.org/W3132948602"],"related_works":["https://openalex.org/W2905356589","https://openalex.org/W1969888071","https://openalex.org/W2035422779","https://openalex.org/W2059230675","https://openalex.org/W2376003823","https://openalex.org/W2773493604","https://openalex.org/W2925167008","https://openalex.org/W2036884070","https://openalex.org/W2269591907","https://openalex.org/W588337119"],"abstract_inverted_index":{"The":[0,103],"CXC":[1],"chemokine":[2],"ligand":[3],"CXCL12":[4,40,124],"and":[5,17,58,67,82,99,107,115],"its":[6,108],"receptor":[7],"CXCR4":[8,32],"play":[9],"critical":[10],"roles":[11],"in":[12,29],"stem-cell":[13],"homing,":[14],"infectious":[15],"diseases,":[16],"cancer,":[18],"which":[19],"led":[20],"the":[21,36,83,89,120],"CXCL12/CXCR4":[22],"signaling":[23],"axis":[24],"to":[25,45,71],"attract":[26],"much":[27],"attention":[28],"drug":[30],"discovery.":[31],"is":[33,41],"regarded":[34],"as":[35,88],"primary":[37],"target":[38],"while":[39],"considered":[42],"too":[43],"small":[44],"be":[46],"a":[47,64,113],"druggable":[48],"target.":[49],"In":[50],"this":[51],"paper,":[52],"we":[53],"employed":[54],"virtual":[55],"screening":[56,61],"approaches":[57],"ligand-based":[59],"NMR":[60],"methods":[62],"from":[63],"SPECS":[65],"library":[66],"in-house":[68],"natural":[69,77],"products":[70],"discover":[72],"new":[73,114],"CXCR12":[74],"inhibitors.":[75,125],"Four":[76],"triterpene":[78,84,105],"saponins":[79],"were":[80],"confirmed,":[81],"sapogenin":[85],"was":[86],"identified":[87],"main":[90],"binding":[91],"epitope":[92],"by":[93],"saturation":[94],"transfer":[95],"difference-nuclear":[96],"magnetic":[97],"resonance":[98],"molecular":[100],"docking":[101],"studies.":[102],"pentacyclic":[104],"scaffold":[106],"elucidated":[109],"structure-activity":[110],"relationships":[111],"provide":[112],"valuable":[116],"research":[117],"direction":[118],"for":[119],"development":[121],"of":[122],"novel":[123]},"counts_by_year":[{"year":2024,"cited_by_count":1}],"updated_date":"2026-03-27T05:58:40.876381","created_date":"2025-10-10T00:00:00"}