{"id":"https://openalex.org/W2802581849","doi":"https://doi.org/10.1142/s0219720018400152","title":"Investigation of non-hydroxamate scaffolds against HDAC6 inhibition: A pharmacophore modeling, molecular docking, and molecular dynamics simulation approach","display_name":"Investigation of non-hydroxamate scaffolds against HDAC6 inhibition: A pharmacophore modeling, molecular docking, and molecular dynamics simulation approach","publication_year":2018,"publication_date":"2018-04-27","ids":{"openalex":"https://openalex.org/W2802581849","doi":"https://doi.org/10.1142/s0219720018400152","mag":"2802581849","pmid":"https://pubmed.ncbi.nlm.nih.gov/29945500"},"language":"en","primary_location":{"id":"doi:10.1142/s0219720018400152","is_oa":false,"landing_page_url":"https://doi.org/10.1142/s0219720018400152","pdf_url":null,"source":{"id":"https://openalex.org/S155349577","display_name":"Journal of Bioinformatics and Computational Biology","issn_l":"0219-7200","issn":["0219-7200","1757-6334"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310311754","host_organization_name":"Imperial College Press","host_organization_lineage":["https://openalex.org/P4310311754"],"host_organization_lineage_names":["Imperial College Press"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Bioinformatics and Computational Biology","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/A5070737437","display_name":"Amir Zeb","orcid":"https://orcid.org/0000-0002-7232-574X"},"institutions":[{"id":"https://openalex.org/I189442560","display_name":"Gyeongsang National University","ror":"https://ror.org/00saywf64","country_code":"KR","type":"education","lineage":["https://openalex.org/I189442560"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Amir Zeb","raw_affiliation_strings":["Division of Life Science, Division of Applied Life Sciences (BK21 Plus), Plant Molecular Biology and Biotechnology Research Center (PMBBRC), Gyeongsang National University (GNU), Jinju 660-701, Republic of Korea","System and Synthetic Agrobiotech Center (SSAC), Research Institute of Natural Science (RINS), Gyeongsang National University (GNU), 501 Jinjudaero, Jinju 52828, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"Division of Life Science, Division of Applied Life Sciences (BK21 Plus), Plant Molecular Biology and Biotechnology Research Center (PMBBRC), Gyeongsang National University (GNU), Jinju 660-701, Republic of Korea","institution_ids":["https://openalex.org/I189442560"]},{"raw_affiliation_string":"System and Synthetic Agrobiotech Center (SSAC), Research Institute of Natural Science (RINS), Gyeongsang National University (GNU), 501 Jinjudaero, Jinju 52828, Republic of Korea","institution_ids":["https://openalex.org/I189442560"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042749542","display_name":"Chanin Park","orcid":null},"institutions":[{"id":"https://openalex.org/I189442560","display_name":"Gyeongsang National University","ror":"https://ror.org/00saywf64","country_code":"KR","type":"education","lineage":["https://openalex.org/I189442560"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Chanin Park","raw_affiliation_strings":["Division of Life Science, Division of Applied Life Sciences (BK21 Plus), Plant Molecular Biology and Biotechnology Research Center (PMBBRC), Gyeongsang National University (GNU), Jinju 660-701, Republic of Korea","System and Synthetic Agrobiotech Center (SSAC), Research Institute of Natural Science (RINS), Gyeongsang National University (GNU), 501 Jinjudaero, Jinju 52828, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"Division of Life Science, Division of Applied Life Sciences (BK21 Plus), Plant Molecular Biology and Biotechnology Research Center (PMBBRC), Gyeongsang National University (GNU), Jinju 660-701, Republic of Korea","institution_ids":["https://openalex.org/I189442560"]},{"raw_affiliation_string":"System and Synthetic Agrobiotech Center (SSAC), Research Institute of Natural Science (RINS), Gyeongsang National University (GNU), 501 Jinjudaero, Jinju 52828, Republic of Korea","institution_ids":["https://openalex.org/I189442560"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108111702","display_name":"Minky Son","orcid":null},"institutions":[{"id":"https://openalex.org/I189442560","display_name":"Gyeongsang National University","ror":"https://ror.org/00saywf64","country_code":"KR","type":"education","lineage":["https://openalex.org/I189442560"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Minky Son","raw_affiliation_strings":["Division of Life Science, Division of Applied Life Sciences (BK21 Plus), Plant Molecular Biology and Biotechnology Research Center (PMBBRC), Gyeongsang National University (GNU), Jinju 660-701, Republic of Korea","System and Synthetic Agrobiotech Center (SSAC), Research Institute of Natural Science (RINS), Gyeongsang National University (GNU), 501 Jinjudaero, Jinju 52828, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"Division of Life Science, Division of Applied Life Sciences (BK21 Plus), Plant Molecular Biology and Biotechnology Research Center (PMBBRC), Gyeongsang National University (GNU), Jinju 660-701, Republic of Korea","institution_ids":["https://openalex.org/I189442560"]},{"raw_affiliation_string":"System and Synthetic Agrobiotech Center (SSAC), Research Institute of Natural Science (RINS), Gyeongsang National University (GNU), 501 Jinjudaero, Jinju 52828, Republic of Korea","institution_ids":["https://openalex.org/I189442560"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035717133","display_name":"Shailima Rampogu","orcid":"https://orcid.org/0000-0002-2010-3926"},"institutions":[{"id":"https://openalex.org/I189442560","display_name":"Gyeongsang National University","ror":"https://ror.org/00saywf64","country_code":"KR","type":"education","lineage":["https://openalex.org/I189442560"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Shailima Rampogu","raw_affiliation_strings":["Division of Life Science, Division of Applied Life Sciences (BK21 Plus), Plant Molecular Biology and Biotechnology Research Center (PMBBRC), Gyeongsang National University (GNU), Jinju 660-701, Republic of Korea","System and Synthetic Agrobiotech Center (SSAC), Research Institute of Natural Science (RINS), Gyeongsang National University (GNU), 501 Jinjudaero, Jinju 52828, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"Division of Life Science, Division of Applied Life Sciences (BK21 Plus), Plant Molecular Biology and Biotechnology Research Center (PMBBRC), Gyeongsang National University (GNU), Jinju 660-701, Republic of Korea","institution_ids":["https://openalex.org/I189442560"]},{"raw_affiliation_string":"System and Synthetic Agrobiotech Center (SSAC), Research Institute of Natural Science (RINS), Gyeongsang National University (GNU), 501 Jinjudaero, Jinju 52828, Republic of Korea","institution_ids":["https://openalex.org/I189442560"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077902138","display_name":"Syed Ibrar Alam","orcid":null},"institutions":[{"id":"https://openalex.org/I189442560","display_name":"Gyeongsang National University","ror":"https://ror.org/00saywf64","country_code":"KR","type":"education","lineage":["https://openalex.org/I189442560"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Syed Ibrar Alam","raw_affiliation_strings":["Division of Life Science, Division of Applied Life Sciences (BK21 Plus), Plant Molecular Biology and Biotechnology Research Center (PMBBRC), Gyeongsang National University (GNU), Jinju 660-701, Republic of Korea","System and Synthetic Agrobiotech Center (SSAC), Research Institute of Natural Science (RINS), Gyeongsang National University (GNU), 501 Jinjudaero, Jinju 52828, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"Division of Life Science, Division of Applied Life Sciences (BK21 Plus), Plant Molecular Biology and Biotechnology Research Center (PMBBRC), Gyeongsang National University (GNU), Jinju 660-701, Republic of Korea","institution_ids":["https://openalex.org/I189442560"]},{"raw_affiliation_string":"System and Synthetic Agrobiotech Center (SSAC), Research Institute of Natural Science (RINS), Gyeongsang National University (GNU), 501 Jinjudaero, Jinju 52828, Republic of Korea","institution_ids":["https://openalex.org/I189442560"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048576342","display_name":"Seok Ju Park","orcid":"https://orcid.org/0000-0003-2991-8029"},"institutions":[{"id":"https://openalex.org/I4210109935","display_name":"Inje University Busan Paik Hospital","ror":"https://ror.org/01pzf6r50","country_code":"KR","type":"healthcare","lineage":["https://openalex.org/I104338594","https://openalex.org/I4210109935","https://openalex.org/I4405258751"]}],"countries":["KR"],"is_corresponding":true,"raw_author_name":"Seok Ju Park","raw_affiliation_strings":["Department of Internal Medicine, College of Medicine, Busan Paik Hospital, Inje University, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"Department of Internal Medicine, College of Medicine, Busan Paik Hospital, Inje University, Republic of Korea","institution_ids":["https://openalex.org/I4210109935"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5101951386","display_name":"Keun Woo Lee","orcid":"https://orcid.org/0000-0002-0627-1800"},"institutions":[{"id":"https://openalex.org/I189442560","display_name":"Gyeongsang National University","ror":"https://ror.org/00saywf64","country_code":"KR","type":"education","lineage":["https://openalex.org/I189442560"]}],"countries":["KR"],"is_corresponding":true,"raw_author_name":"Keun Woo Lee","raw_affiliation_strings":["Division of Life Science, Division of Applied Life Sciences (BK21 Plus), Plant Molecular Biology and Biotechnology Research Center (PMBBRC), Gyeongsang National University (GNU), Jinju 660-701, Republic of Korea","System and Synthetic Agrobiotech Center (SSAC), Research Institute of Natural Science (RINS), Gyeongsang National University (GNU), 501 Jinjudaero, Jinju 52828, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"Division of Life Science, Division of Applied Life Sciences (BK21 Plus), Plant Molecular Biology and Biotechnology Research Center (PMBBRC), Gyeongsang National University (GNU), Jinju 660-701, Republic of Korea","institution_ids":["https://openalex.org/I189442560"]},{"raw_affiliation_string":"System and Synthetic Agrobiotech Center (SSAC), Research Institute of Natural Science (RINS), Gyeongsang National University (GNU), 501 Jinjudaero, Jinju 52828, Republic of Korea","institution_ids":["https://openalex.org/I189442560"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5048576342","https://openalex.org/A5101951386"],"corresponding_institution_ids":["https://openalex.org/I189442560","https://openalex.org/I4210109935"],"apc_list":null,"apc_paid":null,"fwci":0.1838,"has_fulltext":false,"cited_by_count":7,"citation_normalized_percentile":{"value":0.51857848,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"16","issue":"03","first_page":"1840015","last_page":"1840015"},"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/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":0.9973999857902527,"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"}},{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9958000183105469,"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/pharmacophore","display_name":"Pharmacophore","score":0.947089672088623},{"id":"https://openalex.org/keywords/lipinskis-rule-of-five","display_name":"Lipinski's rule of five","score":0.6764283180236816},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6123044490814209},{"id":"https://openalex.org/keywords/hdac6","display_name":"HDAC6","score":0.5721240639686584},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5240468978881836},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.49277833104133606},{"id":"https://openalex.org/keywords/active-site","display_name":"Active site","score":0.45413997769355774},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.4531257152557373},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.4503830075263977},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.4281178116798401},{"id":"https://openalex.org/keywords/histone-deacetylase","display_name":"Histone deacetylase","score":0.34130823612213135},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.329757958650589},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.21116140484809875},{"id":"https://openalex.org/keywords/histone","display_name":"Histone","score":0.1975322663784027},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.18709993362426758},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.1429034173488617},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.08958539366722107}],"concepts":[{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.947089672088623},{"id":"https://openalex.org/C41847442","wikidata":"https://www.wikidata.org/wiki/Q916723","display_name":"Lipinski's rule of five","level":4,"score":0.6764283180236816},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6123044490814209},{"id":"https://openalex.org/C23681527","wikidata":"https://www.wikidata.org/wiki/Q18034953","display_name":"HDAC6","level":5,"score":0.5721240639686584},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5240468978881836},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.49277833104133606},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.45413997769355774},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.4531257152557373},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.4503830075263977},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.4281178116798401},{"id":"https://openalex.org/C2778305200","wikidata":"https://www.wikidata.org/wiki/Q174378","display_name":"Histone deacetylase","level":4,"score":0.34130823612213135},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.329757958650589},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.21116140484809875},{"id":"https://openalex.org/C64927066","wikidata":"https://www.wikidata.org/wiki/Q36293","display_name":"Histone","level":3,"score":0.1975322663784027},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.18709993362426758},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.1429034173488617},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.08958539366722107},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","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/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000073864","descriptor_name":"Histone Deacetylase 6","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D000073864","descriptor_name":"Histone Deacetylase 6","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D000073864","descriptor_name":"Histone Deacetylase 6","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D000073864","descriptor_name":"Histone Deacetylase 6","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000073864","descriptor_name":"Histone Deacetylase 6","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000073864","descriptor_name":"Histone Deacetylase 6","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000073864","descriptor_name":"Histone Deacetylase 6","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000073864","descriptor_name":"Histone Deacetylase 6","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000073864","descriptor_name":"Histone Deacetylase 6","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","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":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006877","descriptor_name":"Hydroxamic Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006877","descriptor_name":"Hydroxamic Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006877","descriptor_name":"Hydroxamic Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","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":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":false},{"descriptor_ui":"D056572","descriptor_name":"Histone Deacetylase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D056572","descriptor_name":"Histone Deacetylase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D056572","descriptor_name":"Histone Deacetylase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D056572","descriptor_name":"Histone Deacetylase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D056572","descriptor_name":"Histone Deacetylase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","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},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062126","descriptor_name":"Databases, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1142/s0219720018400152","is_oa":false,"landing_page_url":"https://doi.org/10.1142/s0219720018400152","pdf_url":null,"source":{"id":"https://openalex.org/S155349577","display_name":"Journal of Bioinformatics and Computational Biology","issn_l":"0219-7200","issn":["0219-7200","1757-6334"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310311754","host_organization_name":"Imperial College Press","host_organization_lineage":["https://openalex.org/P4310311754"],"host_organization_lineage_names":["Imperial College Press"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Bioinformatics and Computational Biology","raw_type":"journal-article"},{"id":"pmid:29945500","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/29945500","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 bioinformatics and computational biology","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.6399999856948853,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":63,"referenced_works":["https://openalex.org/W31751639","https://openalex.org/W194996647","https://openalex.org/W1494109093","https://openalex.org/W1508524753","https://openalex.org/W1546015235","https://openalex.org/W1920958927","https://openalex.org/W1966906920","https://openalex.org/W1970658265","https://openalex.org/W1990011854","https://openalex.org/W1991660464","https://openalex.org/W1992027492","https://openalex.org/W1996277745","https://openalex.org/W1998499089","https://openalex.org/W2000295674","https://openalex.org/W2007746855","https://openalex.org/W2010422555","https://openalex.org/W2016460059","https://openalex.org/W2029148944","https://openalex.org/W2029667189","https://openalex.org/W2033241989","https://openalex.org/W2034856420","https://openalex.org/W2040312862","https://openalex.org/W2045683699","https://openalex.org/W2050291403","https://openalex.org/W2054208176","https://openalex.org/W2057477511","https://openalex.org/W2061095064","https://openalex.org/W2063078660","https://openalex.org/W2064959533","https://openalex.org/W2066264051","https://openalex.org/W2067174909","https://openalex.org/W2069123478","https://openalex.org/W2071715575","https://openalex.org/W2073978750","https://openalex.org/W2077293502","https://openalex.org/W2081693079","https://openalex.org/W2090548224","https://openalex.org/W2090786177","https://openalex.org/W2090926709","https://openalex.org/W2095026025","https://openalex.org/W2101127235","https://openalex.org/W2103945336","https://openalex.org/W2107733280","https://openalex.org/W2108017291","https://openalex.org/W2125568224","https://openalex.org/W2128151020","https://openalex.org/W2128572087","https://openalex.org/W2132854955","https://openalex.org/W2134009718","https://openalex.org/W2148383035","https://openalex.org/W2148495272","https://openalex.org/W2150118183","https://openalex.org/W2155105134","https://openalex.org/W2156363416","https://openalex.org/W2192636822","https://openalex.org/W2199931393","https://openalex.org/W2202234387","https://openalex.org/W2320117949","https://openalex.org/W2326463045","https://openalex.org/W2327964075","https://openalex.org/W2499955277","https://openalex.org/W4211075966","https://openalex.org/W4248107770"],"related_works":["https://openalex.org/W3196124793","https://openalex.org/W1762841106","https://openalex.org/W1989103037","https://openalex.org/W4205132483","https://openalex.org/W2209623591","https://openalex.org/W2127652668","https://openalex.org/W2329879268","https://openalex.org/W2321014619","https://openalex.org/W2804697116","https://openalex.org/W2620348215"],"abstract_inverted_index":{"Proteins":[0],"deacetylation":[1],"by":[2,91,111,187],"Histone":[3],"deacetylase":[4],"6":[5],"(HDAC6)":[6],"has":[7,41],"been":[8],"shown":[9],"in":[10],"various":[11],"human":[12],"chronic":[13],"diseases":[14,17],"like":[15],"neurodegenerative":[16],"and":[18,20,34,81,94,98,130,135,167,171,211],"cancer,":[19],"hence":[21],"is":[22],"an":[23],"important":[24],"therapeutic":[25],"target.":[26],"Since,":[27],"the":[28,82,144,150],"existing":[29],"inhibitors":[30,181],"have":[31],"hydroxamate":[32],"group,":[33],"are":[35],"not":[36],"HDAC6-selective,":[37],"therefore,":[38],"this":[39],"study":[40],"designed":[42],"to":[43,139],"investigate":[44],"non-hydroxamate":[45],"HDAC6":[46,58],"inhibitors.":[47,59],"Ligand-based":[48],"pharmacophore":[49,64,88],"was":[50,89],"generated":[51],"from":[52],"26":[53],"training":[54],"set":[55],"compounds":[56,108,146,158],"of":[57,63,70,75,79,85,128,153,218],"The":[60,87,106,155],"statistical":[61],"parameters":[62],"(Hypo1)":[65],"included":[66],"lowest":[67,77,203],"total":[68],"cost":[69,73],"115.63,":[71],"highest":[72,83],"difference":[74],"135.00,":[76],"RMSD":[78],"0.70":[80],"correlation":[84],"0.98.":[86],"validated":[90],"Fischer's":[92],"Randomization":[93],"Test":[95],"Set":[96],"validation,":[97],"used":[99],"as":[100],"screening":[101],"tool":[102],"for":[103],"chemical":[104],"databases.":[105],"screened":[107],"were":[109,147,159,185],"filtered":[110],"fit":[112],"value":[113],"([Formula:":[114,123,206],"see":[115,121,124,165,169,201,207,209],"text]),":[116,125],"estimated":[117],"Inhibitory":[118],"Concentration":[119],"(IC[Formula:":[120],"text])":[122],"Lipinski's":[126],"Rule":[127],"Five":[129],"Absorption,":[131],"Distribution,":[132],"Metabolism,":[133],"Excretion,":[134],"Toxicity":[136],"(ADMET)":[137],"Descriptors":[138],"identify":[140],"drug-like":[141,145],"compounds.":[142],"Furthermore,":[143],"docked":[148,157],"into":[149],"active":[151,177,216],"site":[152],"HDAC6.":[154,219],"best":[156],"selected":[160,186],"having":[161,182],"goldfitness":[162],"score":[163],"[Formula:":[164,168],"text]":[166],"text],":[170],"hydrogen":[172,212],"bond":[173],"interaction":[174],"with":[175,214],"catalytic":[176,215],"residues.":[178],"Finally,":[179],"three":[180],"sulfamoyl":[183],"group":[184],"Molecular":[188],"Dynamic":[189],"(MD)":[190],"simulation,":[191],"which":[192],"showed":[193],"stable":[194],"root":[195],"mean":[196],"square":[197],"deviation":[198],"(RMSD)":[199],"(1.6-1.9[Formula:":[200],"text]\u00c5),":[202],"potential":[204],"energy":[205],"text][Formula:":[208],"text]kJ/mol),":[210],"bonding":[213],"residues":[217]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2018,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}