{"id":"https://openalex.org/W4400910454","doi":"https://doi.org/10.1021/acs.jcim.4c01052","title":"Discovery of Potent Selective HDAC6 Inhibitors with 5-Phenyl-1<i>H</i>-indole Fragment: Virtual Screening, Rational Design, and Biological Evaluation","display_name":"Discovery of Potent Selective HDAC6 Inhibitors with 5-Phenyl-1<i>H</i>-indole Fragment: Virtual Screening, Rational Design, and Biological Evaluation","publication_year":2024,"publication_date":"2024-07-23","ids":{"openalex":"https://openalex.org/W4400910454","doi":"https://doi.org/10.1021/acs.jcim.4c01052","pmid":"https://pubmed.ncbi.nlm.nih.gov/39042494"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c01052","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01052","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/A5100708343","display_name":"Xuedong Li","orcid":"https://orcid.org/0000-0002-9154-7452"},"institutions":[{"id":"https://openalex.org/I111381250","display_name":"Hebei Medical University","ror":"https://ror.org/04eymdx19","country_code":"CN","type":"education","lineage":["https://openalex.org/I111381250"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xuedong Li","raw_affiliation_strings":["School of Pharmacy, Hebei Medical University, Shijiazhuang 050017, PR China"],"affiliations":[{"raw_affiliation_string":"School of Pharmacy, Hebei Medical University, Shijiazhuang 050017, PR China","institution_ids":["https://openalex.org/I111381250"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068561546","display_name":"Chengzhao Wang","orcid":null},"institutions":[{"id":"https://openalex.org/I111381250","display_name":"Hebei Medical University","ror":"https://ror.org/04eymdx19","country_code":"CN","type":"education","lineage":["https://openalex.org/I111381250"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Chengzhao Wang","raw_affiliation_strings":["College of Basic Medicine, Hebei Medical University, Shijiazhuang 050017, PR China"],"affiliations":[{"raw_affiliation_string":"College of Basic Medicine, Hebei Medical University, Shijiazhuang 050017, PR China","institution_ids":["https://openalex.org/I111381250"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100963361","display_name":"Xu Chai","orcid":null},"institutions":[{"id":"https://openalex.org/I111381250","display_name":"Hebei Medical University","ror":"https://ror.org/04eymdx19","country_code":"CN","type":"education","lineage":["https://openalex.org/I111381250"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xu Chai","raw_affiliation_strings":["School of Pharmacy, Hebei Medical University, Shijiazhuang 050017, PR China"],"affiliations":[{"raw_affiliation_string":"School of Pharmacy, Hebei Medical University, Shijiazhuang 050017, PR China","institution_ids":["https://openalex.org/I111381250"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100736369","display_name":"Xingang Liu","orcid":"https://orcid.org/0000-0002-7194-1815"},"institutions":[{"id":"https://openalex.org/I111381250","display_name":"Hebei Medical University","ror":"https://ror.org/04eymdx19","country_code":"CN","type":"education","lineage":["https://openalex.org/I111381250"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xingang Liu","raw_affiliation_strings":["School of Pharmacy, Hebei Medical University, Shijiazhuang 050017, PR China"],"affiliations":[{"raw_affiliation_string":"School of Pharmacy, Hebei Medical University, Shijiazhuang 050017, PR China","institution_ids":["https://openalex.org/I111381250"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032514639","display_name":"Kening Qiao","orcid":null},"institutions":[{"id":"https://openalex.org/I111381250","display_name":"Hebei Medical University","ror":"https://ror.org/04eymdx19","country_code":"CN","type":"education","lineage":["https://openalex.org/I111381250"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Kening Qiao","raw_affiliation_strings":["School of Pharmacy, Hebei Medical University, Shijiazhuang 050017, PR China"],"affiliations":[{"raw_affiliation_string":"School of Pharmacy, Hebei Medical University, Shijiazhuang 050017, PR China","institution_ids":["https://openalex.org/I111381250"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020093320","display_name":"Yan Fu","orcid":"https://orcid.org/0000-0002-4942-159X"},"institutions":[{"id":"https://openalex.org/I111381250","display_name":"Hebei Medical University","ror":"https://ror.org/04eymdx19","country_code":"CN","type":"education","lineage":["https://openalex.org/I111381250"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yan Fu","raw_affiliation_strings":["School of Pharmacy, Hebei Medical University, Shijiazhuang 050017, PR China"],"affiliations":[{"raw_affiliation_string":"School of Pharmacy, Hebei Medical University, Shijiazhuang 050017, PR China","institution_ids":["https://openalex.org/I111381250"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109999458","display_name":"Yanzhao Jin","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Yanzhao Jin","raw_affiliation_strings":["Shijiazhuang Xianyu Digital Biotechnology Co., Ltd, Shijiazhuang 050024, PR China"],"affiliations":[{"raw_affiliation_string":"Shijiazhuang Xianyu Digital Biotechnology Co., Ltd, Shijiazhuang 050024, PR China","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068343137","display_name":"Qingzhong Jia","orcid":null},"institutions":[{"id":"https://openalex.org/I111381250","display_name":"Hebei Medical University","ror":"https://ror.org/04eymdx19","country_code":"CN","type":"education","lineage":["https://openalex.org/I111381250"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Qingzhong Jia","raw_affiliation_strings":["School of Pharmacy, Hebei Medical University, Shijiazhuang 050017, PR China"],"affiliations":[{"raw_affiliation_string":"School of Pharmacy, Hebei Medical University, Shijiazhuang 050017, PR China","institution_ids":["https://openalex.org/I111381250"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100755257","display_name":"Feng Zhu","orcid":"https://orcid.org/0000-0001-8069-0053"},"institutions":[{"id":"https://openalex.org/I111381250","display_name":"Hebei Medical University","ror":"https://ror.org/04eymdx19","country_code":"CN","type":"education","lineage":["https://openalex.org/I111381250"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Feng Zhu","raw_affiliation_strings":["College of Pharmaceutical Sciences, National Key Laboratory of Advanced Drug Delivery and Release Systems, The Second Affiliated Hospital, Zhejiang University School of Medicine, Zhejiang University, Hangzhou 310058, PR China","School of Pharmacy, Hebei Medical University, Shijiazhuang 050017, PR China"],"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences, National Key Laboratory of Advanced Drug Delivery and Release Systems, The Second Affiliated Hospital, Zhejiang University School of Medicine, Zhejiang University, Hangzhou 310058, PR China","institution_ids":["https://openalex.org/I76130692"]},{"raw_affiliation_string":"School of Pharmacy, Hebei Medical University, Shijiazhuang 050017, PR China","institution_ids":["https://openalex.org/I111381250"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100620972","display_name":"Yang Zhang","orcid":"https://orcid.org/0000-0002-4909-4939"},"institutions":[{"id":"https://openalex.org/I111381250","display_name":"Hebei Medical University","ror":"https://ror.org/04eymdx19","country_code":"CN","type":"education","lineage":["https://openalex.org/I111381250"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yang Zhang","raw_affiliation_strings":["School of Pharmacy, Hebei Medical University, Shijiazhuang 050017, PR China"],"affiliations":[{"raw_affiliation_string":"School of Pharmacy, Hebei Medical University, Shijiazhuang 050017, PR China","institution_ids":["https://openalex.org/I111381250"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":10,"corresponding_author_ids":["https://openalex.org/A5068343137","https://openalex.org/A5100620972","https://openalex.org/A5100755257"],"corresponding_institution_ids":["https://openalex.org/I111381250","https://openalex.org/I76130692"],"apc_list":null,"apc_paid":null,"fwci":1.3627,"has_fulltext":false,"cited_by_count":6,"citation_normalized_percentile":{"value":0.80447784,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"64","issue":"15","first_page":"6147","last_page":"6161"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11736","display_name":"Histone Deacetylase Inhibitors Research","score":0.9997000098228455,"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/T11736","display_name":"Histone Deacetylase Inhibitors Research","score":0.9997000098228455,"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/T12505","display_name":"Peptidase Inhibition and Analysis","score":0.9988999962806702,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9973000288009644,"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":0.8623974323272705},{"id":"https://openalex.org/keywords/indole-test","display_name":"Indole test","score":0.7991988658905029},{"id":"https://openalex.org/keywords/fragment","display_name":"Fragment (logic)","score":0.6536729335784912},{"id":"https://openalex.org/keywords/rational-design","display_name":"Rational design","score":0.6401922106742859},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.5826341509819031},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5407325029373169},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5191104412078857},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5028459429740906},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.4912962317466736},{"id":"https://openalex.org/keywords/drug-design","display_name":"Drug design","score":0.4546357989311218},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.33517104387283325},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.3139519691467285},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.26642662286758423},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.2645202875137329},{"id":"https://openalex.org/keywords/genetics","display_name":"Genetics","score":0.1044793426990509},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.08162209391593933}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.8623974323272705},{"id":"https://openalex.org/C192527728","wikidata":"https://www.wikidata.org/wiki/Q1465700","display_name":"Indole test","level":2,"score":0.7991988658905029},{"id":"https://openalex.org/C2776235265","wikidata":"https://www.wikidata.org/wiki/Q18392052","display_name":"Fragment (logic)","level":2,"score":0.6536729335784912},{"id":"https://openalex.org/C53105671","wikidata":"https://www.wikidata.org/wiki/Q14777816","display_name":"Rational design","level":2,"score":0.6401922106742859},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.5826341509819031},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5407325029373169},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5191104412078857},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5028459429740906},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.4912962317466736},{"id":"https://openalex.org/C192071366","wikidata":"https://www.wikidata.org/wiki/Q2991682","display_name":"Drug design","level":2,"score":0.4546357989311218},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.33517104387283325},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.3139519691467285},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.26642662286758423},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.2645202875137329},{"id":"https://openalex.org/C54355233","wikidata":"https://www.wikidata.org/wiki/Q7162","display_name":"Genetics","level":1,"score":0.1044793426990509},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.08162209391593933}],"mesh":[{"descriptor_ui":"D000073864","descriptor_name":"Histone Deacetylase 6","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D000073864","descriptor_name":"Histone Deacetylase 6","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D000073864","descriptor_name":"Histone Deacetylase 6","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D000073864","descriptor_name":"Histone Deacetylase 6","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D000073864","descriptor_name":"Histone Deacetylase 6","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000073864","descriptor_name":"Histone Deacetylase 6","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000073864","descriptor_name":"Histone Deacetylase 6","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000073864","descriptor_name":"Histone Deacetylase 6","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000970","descriptor_name":"Antineoplastic Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007211","descriptor_name":"Indoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D007211","descriptor_name":"Indoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D007211","descriptor_name":"Indoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D007211","descriptor_name":"Indoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D007211","descriptor_name":"Indoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D007211","descriptor_name":"Indoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D007211","descriptor_name":"Indoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D007211","descriptor_name":"Indoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D045744","descriptor_name":"Cell Line, Tumor","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D045744","descriptor_name":"Cell Line, Tumor","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D045744","descriptor_name":"Cell Line, Tumor","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D045744","descriptor_name":"Cell Line, Tumor","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D049109","descriptor_name":"Cell Proliferation","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D049109","descriptor_name":"Cell Proliferation","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D049109","descriptor_name":"Cell Proliferation","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D049109","descriptor_name":"Cell Proliferation","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056572","descriptor_name":"Histone Deacetylase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D056572","descriptor_name":"Histone Deacetylase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D056572","descriptor_name":"Histone Deacetylase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D056572","descriptor_name":"Histone Deacetylase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D056572","descriptor_name":"Histone Deacetylase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D056572","descriptor_name":"Histone Deacetylase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D056572","descriptor_name":"Histone Deacetylase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D056572","descriptor_name":"Histone Deacetylase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","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.4c01052","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01052","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:39042494","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39042494","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":[{"id":"https://metadata.un.org/sdg/2","score":0.47999998927116394,"display_name":"Zero hunger"}],"awards":[{"id":"https://openalex.org/G3073977033","display_name":null,"funder_award_id":"CYCZ2023011","funder_id":"https://openalex.org/F4320327628","funder_display_name":"Hebei Medical University"},{"id":"https://openalex.org/G3566943191","display_name":null,"funder_award_id":"BJ2021052","funder_id":"https://openalex.org/F4320321949","funder_display_name":"Department of Education of Hebei Province"},{"id":"https://openalex.org/G4186048963","display_name":null,"funder_award_id":"B2021005010","funder_id":"https://openalex.org/F4320317776","funder_display_name":"Hebei Provincial\u00a0Postdoctoral Science\u00a0Foundation"},{"id":"https://openalex.org/G6070134710","display_name":null,"funder_award_id":"H2021206362","funder_id":"https://openalex.org/F4320322163","funder_display_name":"Natural Science Foundation of Hebei Province"},{"id":"https://openalex.org/G6280448263","display_name":null,"funder_award_id":"H2021206448","funder_id":"https://openalex.org/F4320322163","funder_display_name":"Natural Science Foundation of Hebei Province"},{"id":"https://openalex.org/G6620040323","display_name":null,"funder_award_id":"21372601D","funder_id":"https://openalex.org/F4320324965","funder_display_name":"Hebei Provincial Department of Bureau of Science and Technology"},{"id":"https://openalex.org/G8093185172","display_name":null,"funder_award_id":"B2021005011","funder_id":"https://openalex.org/F4320317776","funder_display_name":"Hebei Provincial\u00a0Postdoctoral Science\u00a0Foundation"},{"id":"https://openalex.org/G8431346481","display_name":null,"funder_award_id":"CYCZ2023010","funder_id":"https://openalex.org/F4320327628","funder_display_name":"Hebei Medical University"},{"id":"https://openalex.org/G877211188","display_name":null,"funder_award_id":"H2021206352","funder_id":"https://openalex.org/F4320322163","funder_display_name":"Natural Science Foundation of Hebei Province"}],"funders":[{"id":"https://openalex.org/F4320317776","display_name":"Hebei Provincial\u00a0Postdoctoral Science\u00a0Foundation","ror":null},{"id":"https://openalex.org/F4320321949","display_name":"Department of Education of Hebei Province","ror":"https://ror.org/01jkyjd96"},{"id":"https://openalex.org/F4320322163","display_name":"Natural Science Foundation of Hebei Province","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320324965","display_name":"Hebei Provincial Department of Bureau of Science and Technology","ror":"https://ror.org/05k812a28"},{"id":"https://openalex.org/F4320327628","display_name":"Hebei Medical University","ror":"https://ror.org/04eymdx19"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":65,"referenced_works":["https://openalex.org/W2017410521","https://openalex.org/W2021053230","https://openalex.org/W2029148944","https://openalex.org/W2043509228","https://openalex.org/W2063078660","https://openalex.org/W2071115015","https://openalex.org/W2078901327","https://openalex.org/W2115593774","https://openalex.org/W2202234387","https://openalex.org/W2226504859","https://openalex.org/W2332712348","https://openalex.org/W2411700647","https://openalex.org/W2482664294","https://openalex.org/W2587816047","https://openalex.org/W2591309385","https://openalex.org/W2611138124","https://openalex.org/W2615685872","https://openalex.org/W2620802335","https://openalex.org/W2699230136","https://openalex.org/W2766772940","https://openalex.org/W2801154131","https://openalex.org/W2892157567","https://openalex.org/W2896693097","https://openalex.org/W2899148715","https://openalex.org/W2903662920","https://openalex.org/W2913457010","https://openalex.org/W2914648344","https://openalex.org/W2917344804","https://openalex.org/W2922168971","https://openalex.org/W2937262871","https://openalex.org/W2947256549","https://openalex.org/W2984663997","https://openalex.org/W2991012569","https://openalex.org/W2998650473","https://openalex.org/W2999403306","https://openalex.org/W3002927469","https://openalex.org/W3007469045","https://openalex.org/W3039236515","https://openalex.org/W3039401235","https://openalex.org/W3040074426","https://openalex.org/W3043093285","https://openalex.org/W3049495938","https://openalex.org/W3064891758","https://openalex.org/W3087004338","https://openalex.org/W3102243945","https://openalex.org/W3126470133","https://openalex.org/W3127412029","https://openalex.org/W3133766777","https://openalex.org/W3182055317","https://openalex.org/W4214902538","https://openalex.org/W4220968330","https://openalex.org/W4226377997","https://openalex.org/W4280599780","https://openalex.org/W4281660432","https://openalex.org/W4290017983","https://openalex.org/W4296179954","https://openalex.org/W4302307104","https://openalex.org/W4306989165","https://openalex.org/W4308684114","https://openalex.org/W4309193093","https://openalex.org/W4313707026","https://openalex.org/W4376275126","https://openalex.org/W4380786758","https://openalex.org/W4384922570","https://openalex.org/W4386758612"],"related_works":["https://openalex.org/W2375593122","https://openalex.org/W2142728655","https://openalex.org/W36558656","https://openalex.org/W1974559214","https://openalex.org/W2090043682","https://openalex.org/W3211004259","https://openalex.org/W4386165652","https://openalex.org/W2021528276","https://openalex.org/W2080152438","https://openalex.org/W2809190237"],"abstract_inverted_index":{"Among":[0],"the":[1,88,111,128,142,154,172,183],"HDACs":[2,28],"family,":[3],"histone":[4],"deacetylase":[5],"6":[6],"(HDAC6)":[7],"has":[8],"attracted":[9],"extensive":[10],"attention":[11],"due":[12,140],"to":[13,70,87,103,141],"its":[14],"unique":[15],"structure":[16],"and":[17,42,65,123,153,182,215],"biological":[18],"functions.":[19],"Numerous":[20],"studies":[21],"have":[22],"shown":[23],"that":[24,204],"compared":[25],"with":[26,39,79,221],"broad-spectrum":[27],"inhibitors,":[29],"selective":[30,137],"HDAC6":[31,146,179],"inhibitors":[32],"exert":[33],"ideal":[34],"efficacy":[35],"in":[36,127,212],"tumor":[37,90],"treatment":[38],"insignificant":[40],"toxic":[41],"side":[43],"effects,":[44],"demonstrating":[45],"promising":[46],"clinical":[47],"application":[48],"prospect.":[49],"Herein,":[50],"we":[51],"carried":[52],"out":[53],"rational":[54],"drug":[55,213,225],"design":[56],"by":[57,168],"integrating":[58],"a":[59,72,209],"deep":[60],"learning":[61],"model,":[62],"molecular":[63,66,219],"docking,":[64],"dynamics":[67],"simulation":[68],"technology":[69],"construct":[71],"virtual":[73,205],"screening":[74,206],"process.":[75],"The":[76,196],"designed":[77],"derivatives":[78],"5-phenyl-1<i>H</i>-indole":[80],"fragment":[81],"as":[82],"Cap":[83],"showed":[84],"desirable":[85],"cytotoxicity":[86],"various":[89],"cell":[91],"lines,":[92],"all":[93],"of":[94,176,198,230],"which":[95,107,164,227],"were":[96,189],"within":[97],"15":[98],"\u03bcM":[99],"(ranging":[100],"from":[101],"0.35":[102,119],"14.87":[104],"\u03bcM),":[105],"among":[106],"compound":[108,200],"<i><b>5i</b></i>":[109,133,177,201],"had":[110],"best":[112],"antiproliferative":[113],"activities":[114,139,157],"against":[115,145,158],"HL-60":[116,125],"(IC<sub>50</sub>":[117,147],"=":[118,148],"\u00b1":[120,150],"0.07":[121],"\u03bcM)":[122],"arrested":[124],"cells":[126],"G0/G1":[129],"phase.":[130],"In":[131],"addition,":[132],"exhibited":[134],"better":[135],"isotype":[136],"inhibitory":[138,156],"potent":[143],"potency":[144],"5.16":[149],"0.25":[151],"nM)":[152],"reduced":[155],"HDAC1":[159],"(selective":[160],"index":[161],"\u2248":[162],"124),":[163],"was":[165,180],"further":[166],"verified":[167],"immunoblotting":[169],"results.":[170],"Moreover,":[171],"representative":[173],"binding":[174,188],"conformation":[175],"on":[178],"revealed":[181],"key":[184],"residues":[185],"contributing":[186],"<i><b>5i</b></i>'s":[187],"also":[190,202],"identified":[191],"via":[192],"decomposition":[193],"free-energy":[194],"analysis.":[195],"discovery":[197,214],"lead":[199],"indicates":[203],"is":[207,228],"still":[208],"beneficial":[210],"tool":[211],"can":[216],"provide":[217],"more":[218],"skeletons":[220],"research":[222],"potential":[223],"for":[224],"design,":[226],"worthy":[229],"widespread":[231],"application.":[232]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":1}],"updated_date":"2026-04-15T08:11:43.952461","created_date":"2025-10-10T00:00:00"}
