{"id":"https://openalex.org/W2029011149","doi":"https://doi.org/10.1021/ci200130m","title":"Conformational Analysis of Aliskiren, a Potent Renin Inhibitor, Using High-Resolution Nuclear Magnetic Resonance and Molecular Dynamics Simulations","display_name":"Conformational Analysis of Aliskiren, a Potent Renin Inhibitor, Using High-Resolution Nuclear Magnetic Resonance and Molecular Dynamics Simulations","publication_year":2011,"publication_date":"2011-07-21","ids":{"openalex":"https://openalex.org/W2029011149","doi":"https://doi.org/10.1021/ci200130m","mag":"2029011149","pmid":"https://pubmed.ncbi.nlm.nih.gov/21777001"},"language":"en","primary_location":{"id":"doi:10.1021/ci200130m","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci200130m","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/A5066738950","display_name":"Minos\u2013Timotheos Matsoukas","orcid":"https://orcid.org/0000-0002-4642-8163"},"institutions":[{"id":"https://openalex.org/I174878644","display_name":"University of Patras","ror":"https://ror.org/017wvtq80","country_code":"GR","type":"education","lineage":["https://openalex.org/I174878644"]}],"countries":["GR"],"is_corresponding":true,"raw_author_name":"Minos-Timotheos Matsoukas","raw_affiliation_strings":["Department of Chemistry, University of Patras, GR-26504, Rion, Patras, Greece","Department of Chemistry, University of Patras, GR 26504, Rion, Patras, Greece"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Patras, GR-26504, Rion, Patras, Greece","institution_ids":["https://openalex.org/I174878644"]},{"raw_affiliation_string":"Department of Chemistry, University of Patras, GR 26504, Rion, Patras, Greece","institution_ids":["https://openalex.org/I174878644"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5004837739","display_name":"Panagiotis Zoumpoulakis","orcid":"https://orcid.org/0000-0001-9348-6078"},"institutions":[{"id":"https://openalex.org/I4210127711","display_name":"National Hellenic Research Foundation","ror":"https://ror.org/033m02g29","country_code":"GR","type":"funder","lineage":["https://openalex.org/I4210127711"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Panagiotis Zoumpoulakis","raw_affiliation_strings":["Laboratory of Molecular Analysis, Institute of Organic and Pharmaceutical Chemistry, National Hellenic Research Foundation, 48 Vas. Constantinou Avenue, GR-11635 Athens, Greece"],"affiliations":[{"raw_affiliation_string":"Laboratory of Molecular Analysis, Institute of Organic and Pharmaceutical Chemistry, National Hellenic Research Foundation, 48 Vas. Constantinou Avenue, GR-11635 Athens, Greece","institution_ids":["https://openalex.org/I4210127711"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5007170413","display_name":"Theodore Tselios","orcid":"https://orcid.org/0000-0002-1310-0591"},"institutions":[{"id":"https://openalex.org/I174878644","display_name":"University of Patras","ror":"https://ror.org/017wvtq80","country_code":"GR","type":"education","lineage":["https://openalex.org/I174878644"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Theodore Tselios","raw_affiliation_strings":["Department of Chemistry, University of Patras, GR-26504, Rion, Patras, Greece","Department of Chemistry, University of Patras, GR 26504, Rion, Patras, Greece"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Patras, GR-26504, Rion, Patras, Greece","institution_ids":["https://openalex.org/I174878644"]},{"raw_affiliation_string":"Department of Chemistry, University of Patras, GR 26504, Rion, Patras, Greece","institution_ids":["https://openalex.org/I174878644"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5066738950"],"corresponding_institution_ids":["https://openalex.org/I174878644"],"apc_list":null,"apc_paid":null,"fwci":0.5863,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.72499249,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":96},"biblio":{"volume":"51","issue":"9","first_page":"2386","last_page":"2397"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11001","display_name":"Renin-Angiotensin System Studies","score":0.9975000023841858,"subfield":{"id":"https://openalex.org/subfields/2705","display_name":"Cardiology and Cardiovascular Medicine"},"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/T11001","display_name":"Renin-Angiotensin System Studies","score":0.9975000023841858,"subfield":{"id":"https://openalex.org/subfields/2705","display_name":"Cardiology and Cardiovascular Medicine"},"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/T12381","display_name":"Electron Spin Resonance Studies","score":0.982200026512146,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.9670000076293945,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/aliskiren","display_name":"Aliskiren","score":0.8280463218688965},{"id":"https://openalex.org/keywords/renin-inhibitor","display_name":"Renin inhibitor","score":0.7417032122612},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.6148030757904053},{"id":"https://openalex.org/keywords/nuclear-magnetic-resonance","display_name":"Nuclear magnetic resonance","score":0.5760587453842163},{"id":"https://openalex.org/keywords/renin\u2013angiotensin-system","display_name":"Renin\u2013angiotensin system","score":0.5345773696899414},{"id":"https://openalex.org/keywords/magnetic-resonance-imaging","display_name":"Magnetic resonance imaging","score":0.45525655150413513},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4208255112171173},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.2905098497867584},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.19632136821746826},{"id":"https://openalex.org/keywords/internal-medicine","display_name":"Internal medicine","score":0.19034719467163086},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.17565736174583435}],"concepts":[{"id":"https://openalex.org/C2779838083","wikidata":"https://www.wikidata.org/wiki/Q414904","display_name":"Aliskiren","level":4,"score":0.8280463218688965},{"id":"https://openalex.org/C2777425892","wikidata":"https://www.wikidata.org/wiki/Q409255","display_name":"Renin inhibitor","level":4,"score":0.7417032122612},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6148030757904053},{"id":"https://openalex.org/C46141821","wikidata":"https://www.wikidata.org/wiki/Q209402","display_name":"Nuclear magnetic resonance","level":1,"score":0.5760587453842163},{"id":"https://openalex.org/C198710026","wikidata":"https://www.wikidata.org/wiki/Q898218","display_name":"Renin\u2013angiotensin system","level":3,"score":0.5345773696899414},{"id":"https://openalex.org/C143409427","wikidata":"https://www.wikidata.org/wiki/Q161238","display_name":"Magnetic resonance imaging","level":2,"score":0.45525655150413513},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4208255112171173},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.2905098497867584},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.19632136821746826},{"id":"https://openalex.org/C126322002","wikidata":"https://www.wikidata.org/wiki/Q11180","display_name":"Internal medicine","level":1,"score":0.19034719467163086},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.17565736174583435},{"id":"https://openalex.org/C84393581","wikidata":"https://www.wikidata.org/wiki/Q82642","display_name":"Blood pressure","level":2,"score":0.0},{"id":"https://openalex.org/C126838900","wikidata":"https://www.wikidata.org/wiki/Q77604","display_name":"Radiology","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000092502","descriptor_name":"Renin Inhibitors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000577","descriptor_name":"Amides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000577","descriptor_name":"Amides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000577","descriptor_name":"Amides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D005650","descriptor_name":"Fumarates","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D005650","descriptor_name":"Fumarates","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D005650","descriptor_name":"Fumarates","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D012083","descriptor_name":"Renin","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D012083","descriptor_name":"Renin","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D012083","descriptor_name":"Renin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012083","descriptor_name":"Renin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012083","descriptor_name":"Renin","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013237","descriptor_name":"Stereoisomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013237","descriptor_name":"Stereoisomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013237","descriptor_name":"Stereoisomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","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":"D056004","descriptor_name":"Molecular Dynamics Simulation","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":true}],"locations_count":3,"locations":[{"id":"doi:10.1021/ci200130m","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci200130m","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:21777001","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/21777001","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},{"id":"pmh:oai:http://helios-eie.ekt.gr:10442/12572","is_oa":false,"landing_page_url":"http://hdl.handle.net/10442/12572","pdf_url":null,"source":{"id":"https://openalex.org/S4306402248","display_name":"National Hellenic Research Foundation Helios Repository (National Hellenic Research Foundation)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210127711","host_organization_name":"National Hellenic Research Foundation","host_organization_lineage":["https://openalex.org/I4210127711"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Text"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.8299999833106995,"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320323428","display_name":"Universitat de Barcelona","ror":"https://ror.org/021018s57"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":26,"referenced_works":["https://openalex.org/W1909110915","https://openalex.org/W1966176793","https://openalex.org/W1989298122","https://openalex.org/W2016250761","https://openalex.org/W2017089775","https://openalex.org/W2022793786","https://openalex.org/W2031150814","https://openalex.org/W2071514419","https://openalex.org/W2076361154","https://openalex.org/W2081314213","https://openalex.org/W2084140014","https://openalex.org/W2093497188","https://openalex.org/W2093628219","https://openalex.org/W2097638191","https://openalex.org/W2106140689","https://openalex.org/W2107375710","https://openalex.org/W2107914594","https://openalex.org/W2127790911","https://openalex.org/W2131627750","https://openalex.org/W2134899427","https://openalex.org/W2145461177","https://openalex.org/W2146417482","https://openalex.org/W2159949485","https://openalex.org/W2166819422","https://openalex.org/W2414235177","https://openalex.org/W4211162080"],"related_works":["https://openalex.org/W2076433252","https://openalex.org/W2129554934","https://openalex.org/W1984062123","https://openalex.org/W2389396840","https://openalex.org/W2132502769","https://openalex.org/W1565720628","https://openalex.org/W2096211964","https://openalex.org/W1974174019","https://openalex.org/W2116494065","https://openalex.org/W47192733"],"abstract_inverted_index":{"Aliskiren":[0],"is":[1,45,120],"a":[2,112],"nonpeptide":[3],"antihypertensive":[4,35],"drug":[5],"that":[6],"potently":[7],"inhibits":[8],"the":[9,23,40,73,79,93,118,132,136],"human":[10],"enzyme":[11],"renin":[12,100],"in":[13,16,31,47,67,70,102,116],"vitro":[14],"and":[15,50,58],"vivo.":[17],"Many":[18],"clinical":[19],"trials":[20],"have":[21,82],"shown":[22],"efficacy":[24],"of":[25,43,55,65,78,87,96],"aliskiren":[26,44,66,110],"to":[27,91,104,131,135],"lower":[28],"blood":[29],"pressure":[30],"correlation":[32],"with":[33,72,123],"other":[34],"agents.":[36],"In":[37,107],"this":[38,88,97],"report,":[39],"conformational":[41,94],"behavior":[42,95],"studied":[46],"water,":[48],"trifluoroethanol,":[49],"dimethylformamide":[51],"solutions":[52],"by":[53],"means":[54],"2D-NMR":[56],"spectroscopy":[57],"molecular":[59],"dynamics":[60],"simulations.":[61],"The":[62,85],"stereochemical":[63],"characteristics":[64],"different":[68],"solutions,":[69],"combination":[71],"previously":[74],"published":[75],"crystal":[76],"structure":[77],"renin-aliskiren":[80],"complex":[81],"been":[83],"investigated.":[84],"aim":[86],"study":[89],"was":[90],"explore":[92],"first":[98],"successful":[99],"inhibitor":[101],"relation":[103],"its":[105],"environment.":[106],"aqueous":[108],"solution,":[109],"adapts":[111],"U-shape":[113],"conformation,":[114,126],"whereas":[115],"DMF,":[117],"molecule":[119],"basically":[121],"endowed":[122],"an":[124],"\"extended\"":[125],"which":[127],"has":[128],"more":[129],"similarities":[130],"one":[133],"bound":[134],"receptor.":[137]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":2}],"updated_date":"2026-04-05T17:49:38.594831","created_date":"2025-10-10T00:00:00"}
