{"id":"https://openalex.org/W2804697116","doi":"https://doi.org/10.1016/j.compbiolchem.2018.05.004","title":"Carboxylic acid derivatives display potential selectivity for human histone deacetylase 6: Structure-based virtual screening, molecular docking and dynamics simulation studies","display_name":"Carboxylic acid derivatives display potential selectivity for human histone deacetylase 6: Structure-based virtual screening, molecular docking and dynamics simulation studies","publication_year":2018,"publication_date":"2018-05-16","ids":{"openalex":"https://openalex.org/W2804697116","doi":"https://doi.org/10.1016/j.compbiolchem.2018.05.004","mag":"2804697116","pmid":"https://pubmed.ncbi.nlm.nih.gov/29859380"},"language":"en","primary_location":{"id":"doi:10.1016/j.compbiolchem.2018.05.004","doi":"https://doi.org/10.1016/j.compbiolchem.2018.05.004","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.compbiolchem.2018.05.004","pdf_url":null,"source":{"id":"https://openalex.org/S104924063","display_name":"Computational Biology and Chemistry","issn_l":"1476-9271","issn":["1476-9271","1476-928X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","doyens","jufo-1","ki-jl-1","medline","norway-1","poland-70","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational Biology and Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"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/A5008882202","display_name":"Abdullahi \u0130brahim Uba","orcid":"https://orcid.org/0000-0002-0853-108X","observed_orcids":["https://orcid.org/0000-0002-0853-108X"]},"institutions":[{"id":"https://openalex.org/I132286405","display_name":"Kadir Has University","ror":"https://ror.org/03zzckc47","country_code":"TR","type":"education","lineage":["https://openalex.org/I132286405"]},{"id":"https://openalex.org/I919958821","display_name":"Bayero University Kano","ror":"https://ror.org/049pzty39","country_code":"NG","type":"education","lineage":["https://openalex.org/I919958821"]}],"countries":["NG","TR"],"is_corresponding":false,"raw_author_name":"Abdullahi Ibrahim Uba","raw_affiliation_strings":["Department of Bioinformatics and Genetics, Faculty of Engineering and Natural Sciences, Kadir Has University, Cibali Campus, 34083, Fatih, Istanbul, Turkey; Centre for Biotechnology Research, Bayero University Kano, P.M.B 3011, Kano, Nigeria","Centre for Biotechnology Research, Bayero University Kano, P.M.B 3011, Kano, Nigeria","Department of Bioinformatics and Genetics, Faculty of Engineering and Natural Sciences, Kadir Has University, Cibali Campus, 34083, Fatih, Istanbul, Turkey"],"raw_orcid":"https://orcid.org/0000-0002-0853-108X","affiliations":[{"raw_affiliation_string":"Department of Bioinformatics and Genetics, Faculty of Engineering and Natural Sciences, Kadir Has University, Cibali Campus, 34083, Fatih, Istanbul, Turkey; Centre for Biotechnology Research, Bayero University Kano, P.M.B 3011, Kano, Nigeria","institution_ids":["https://openalex.org/I132286405","https://openalex.org/I919958821"]},{"raw_affiliation_string":"Centre for Biotechnology Research, Bayero University Kano, P.M.B 3011, Kano, Nigeria","institution_ids":["https://openalex.org/I919958821"]},{"raw_affiliation_string":"Department of Bioinformatics and Genetics, Faculty of Engineering and Natural Sciences, Kadir Has University, Cibali Campus, 34083, Fatih, Istanbul, Turkey","institution_ids":["https://openalex.org/I132286405"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5037186231","display_name":"Kemal Yelek\u00e7i","orcid":"https://orcid.org/0000-0002-0052-4926","observed_orcids":["https://orcid.org/0000-0002-0052-4926"]},"institutions":[{"id":"https://openalex.org/I132286405","display_name":"Kadir Has University","ror":"https://ror.org/03zzckc47","country_code":"TR","type":"education","lineage":["https://openalex.org/I132286405"]}],"countries":["TR"],"is_corresponding":true,"raw_author_name":"Kemal Yelek\u00e7i","raw_affiliation_strings":["Department of Bioinformatics and Genetics, Faculty of Engineering and Natural Sciences, Kadir Has University, Cibali Campus, 34083, Fatih, Istanbul, Turkey. Electronic address: yelekci@khas.edu.tr","Department of Bioinformatics and Genetics, Faculty of Engineering and Natural Sciences, Kadir Has University, Cibali Campus, 34083, Fatih, Istanbul, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Bioinformatics and Genetics, Faculty of Engineering and Natural Sciences, Kadir Has University, Cibali Campus, 34083, Fatih, Istanbul, Turkey. Electronic address: yelekci@khas.edu.tr","institution_ids":["https://openalex.org/I132286405"]},{"raw_affiliation_string":"Department of Bioinformatics and Genetics, Faculty of Engineering and Natural Sciences, Kadir Has University, Cibali Campus, 34083, Fatih, Istanbul, Turkey","institution_ids":["https://openalex.org/I132286405"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5037186231"],"corresponding_institution_ids":["https://openalex.org/I132286405"],"apc_list":{"value":3320,"currency":"USD","value_usd":3320},"apc_paid":null,"fwci":1.5225,"has_fulltext":false,"cited_by_count":22,"citation_normalized_percentile":{"value":0.83801653,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"75","issue":null,"first_page":"131","last_page":"142"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.6060000061988831,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.6060000061988831,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11736","display_name":"Histone Deacetylase Inhibitors Research","score":0.38749998807907104,"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":0.0019000000320374966,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology (medical)"},"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/hdac6","display_name":"HDAC6","score":0.9649999737739563},{"id":"https://openalex.org/keywords/hdac6-inhibitors","display_name":"HDAC6 inhibitors","score":0.9559999704360962},{"id":"https://openalex.org/keywords/carboxylic-acid-derivatives","display_name":"carboxylic acid derivatives","score":0.972000002861023},{"id":"https://openalex.org/keywords/structure-based-virtual-screening","display_name":"structure-based virtual screening","score":0.8209999799728394},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.8199999928474426},{"id":"https://openalex.org/keywords/molecular-dynamics-simulation","display_name":"molecular dynamics simulation","score":0.9470000267028809},{"id":"https://openalex.org/keywords/alpha-tubulin-deacetylation","display_name":"alpha-tubulin deacetylation","score":0.8149999976158142},{"id":"https://openalex.org/keywords/anticancer-drug-design","display_name":"anticancer drug design","score":0.9549999833106995},{"id":"https://openalex.org/keywords/protein-ligand-binding-stability","display_name":"protein-ligand binding stability","score":0.7400000095367432}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.8023374080657959},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7383790016174316},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.7138519883155823},{"id":"https://openalex.org/C23681527","wikidata":"https://www.wikidata.org/wiki/Q18034953","display_name":"HDAC6","level":5,"score":0.6860988140106201},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6712765693664551},{"id":"https://openalex.org/C118792377","wikidata":"https://www.wikidata.org/wiki/Q108584245","display_name":"Selectivity","level":3,"score":0.5243297219276428},{"id":"https://openalex.org/C2780152424","wikidata":"https://www.wikidata.org/wiki/Q4826062","display_name":"AutoDock","level":4,"score":0.5084728002548218},{"id":"https://openalex.org/C2778305200","wikidata":"https://www.wikidata.org/wiki/Q174378","display_name":"Histone deacetylase","level":4,"score":0.48306041955947876},{"id":"https://openalex.org/C168568712","wikidata":"https://www.wikidata.org/wiki/Q909999","display_name":"Radius of gyration","level":3,"score":0.43849095702171326},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3766806721687317},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.3502141237258911},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.33355242013931274},{"id":"https://openalex.org/C64927066","wikidata":"https://www.wikidata.org/wiki/Q36293","display_name":"Histone","level":3,"score":0.33113813400268555},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.23425829410552979},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.09628099203109741},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.09512746334075928},{"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/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"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/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"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":true},{"descriptor_ui":"D000073864","descriptor_name":"Histone Deacetylase 6","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D002264","descriptor_name":"Carboxylic Acids","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":false},{"descriptor_ui":"D002264","descriptor_name":"Carboxylic Acids","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D002264","descriptor_name":"Carboxylic Acids","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004305","descriptor_name":"Dose-Response Relationship, Drug","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":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055162","descriptor_name":"Biocatalysis","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":true},{"descriptor_ui":"D056572","descriptor_name":"Histone Deacetylase Inhibitors","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","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":"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":true}],"locations_count":2,"locations":[{"id":"doi:10.1016/j.compbiolchem.2018.05.004","doi":"https://doi.org/10.1016/j.compbiolchem.2018.05.004","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.compbiolchem.2018.05.004","pdf_url":null,"source":{"id":"https://openalex.org/S104924063","display_name":"Computational Biology and Chemistry","issn_l":"1476-9271","issn":["1476-9271","1476-928X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","doyens","jufo-1","ki-jl-1","medline","norway-1","poland-70","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational Biology and Chemistry","raw_type":"journal-article"},{"id":"pmid:29859380","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/29859380","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational biology and chemistry","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being","score":0.4000000059604645}],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F6711936572","display_name":"Bayero University Kano","ror":"https://ror.org/049pzty39"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":51,"referenced_works":["https://openalex.org/W1846801745","https://openalex.org/W1964757070","https://openalex.org/W1973496534","https://openalex.org/W1978830976","https://openalex.org/W1979832500","https://openalex.org/W1981737096","https://openalex.org/W2006116673","https://openalex.org/W2008878758","https://openalex.org/W2013547494","https://openalex.org/W2019219956","https://openalex.org/W2023000274","https://openalex.org/W2046881237","https://openalex.org/W2052368458","https://openalex.org/W2054208176","https://openalex.org/W2061111901","https://openalex.org/W2062108517","https://openalex.org/W2063078660","https://openalex.org/W2063942286","https://openalex.org/W2064959533","https://openalex.org/W2073818771","https://openalex.org/W2077293502","https://openalex.org/W2092476693","https://openalex.org/W2093558543","https://openalex.org/W2101127235","https://openalex.org/W2108222684","https://openalex.org/W2109329999","https://openalex.org/W2110787699","https://openalex.org/W2112351720","https://openalex.org/W2117691193","https://openalex.org/W2125568224","https://openalex.org/W2128151020","https://openalex.org/W2134967712","https://openalex.org/W2150981663","https://openalex.org/W2158534713","https://openalex.org/W2165711991","https://openalex.org/W2206954826","https://openalex.org/W2313968233","https://openalex.org/W2465999258","https://openalex.org/W2482664294","https://openalex.org/W2499955277","https://openalex.org/W2504497979","https://openalex.org/W2507857836","https://openalex.org/W2586788206","https://openalex.org/W2597388148","https://openalex.org/W2607261016","https://openalex.org/W2724336500","https://openalex.org/W2751189145","https://openalex.org/W2756929056","https://openalex.org/W2778747208","https://openalex.org/W2906506692","https://openalex.org/W4231541243"],"related_works":["https://openalex.org/W2899515439","https://openalex.org/W4400926713","https://openalex.org/W2802581849","https://openalex.org/W3010683719","https://openalex.org/W2909768732","https://openalex.org/W4388011589","https://openalex.org/W4406001493","https://openalex.org/W2507857836","https://openalex.org/W4390562938","https://openalex.org/W4400910454"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":4},{"year":2019,"cited_by_count":6},{"year":2018,"cited_by_count":3}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2018-06-01T00:00:00"}