{"id":"https://openalex.org/W4401814049","doi":"https://doi.org/10.1021/acs.jcim.4c01150","title":"Molecular Dynamics-Ensemble Docking and Biophysical Studies for Structure-Based Identification of Non-Amino Acidic Ligands of DDAH-1","display_name":"Molecular Dynamics-Ensemble Docking and Biophysical Studies for Structure-Based Identification of Non-Amino Acidic Ligands of DDAH-1","publication_year":2024,"publication_date":"2024-08-23","ids":{"openalex":"https://openalex.org/W4401814049","doi":"https://doi.org/10.1021/acs.jcim.4c01150","pmid":"https://pubmed.ncbi.nlm.nih.gov/39177258"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c01150","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01150","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/A5046828293","display_name":"Carlo Bigiotti","orcid":"https://orcid.org/0000-0002-3210-7692"},"institutions":[{"id":"https://openalex.org/I27483092","display_name":"University of Perugia","ror":"https://ror.org/00x27da85","country_code":"IT","type":"education","lineage":["https://openalex.org/I27483092"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Carlo Bigiotti","raw_affiliation_strings":["Department of Pharmaceutical Sciences, University of Perugia, via del Liceo 1, 06123 Perugia, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Sciences, University of Perugia, via del Liceo 1, 06123 Perugia, Italy","institution_ids":["https://openalex.org/I27483092"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051576884","display_name":"Elisa Bianconi","orcid":"https://orcid.org/0000-0003-4597-8056"},"institutions":[{"id":"https://openalex.org/I27483092","display_name":"University of Perugia","ror":"https://ror.org/00x27da85","country_code":"IT","type":"education","lineage":["https://openalex.org/I27483092"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Elisa Bianconi","raw_affiliation_strings":["Department of Pharmaceutical Sciences, University of Perugia, via del Liceo 1, 06123 Perugia, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Sciences, University of Perugia, via del Liceo 1, 06123 Perugia, Italy","institution_ids":["https://openalex.org/I27483092"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053211884","display_name":"Luana Ruta","orcid":null},"institutions":[{"id":"https://openalex.org/I27483092","display_name":"University of Perugia","ror":"https://ror.org/00x27da85","country_code":"IT","type":"education","lineage":["https://openalex.org/I27483092"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Luana Ruta","raw_affiliation_strings":["Department of Experimental Medicine and Surgery, University of Perugia, P.le Gambuli, 06132 Perugia, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Experimental Medicine and Surgery, University of Perugia, P.le Gambuli, 06132 Perugia, Italy","institution_ids":["https://openalex.org/I27483092"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5114056774","display_name":"Silvia Grottelli","orcid":null},"institutions":[{"id":"https://openalex.org/I27483092","display_name":"University of Perugia","ror":"https://ror.org/00x27da85","country_code":"IT","type":"education","lineage":["https://openalex.org/I27483092"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Silvia Grottelli","raw_affiliation_strings":["Department of Experimental Medicine and Surgery, University of Perugia, P.le Gambuli, 06132 Perugia, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Experimental Medicine and Surgery, University of Perugia, P.le Gambuli, 06132 Perugia, Italy","institution_ids":["https://openalex.org/I27483092"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020014481","display_name":"Alice Coletti","orcid":"https://orcid.org/0000-0002-1625-2689"},"institutions":[{"id":"https://openalex.org/I27483092","display_name":"University of Perugia","ror":"https://ror.org/00x27da85","country_code":"IT","type":"education","lineage":["https://openalex.org/I27483092"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Alice Coletti","raw_affiliation_strings":["Department of Pharmaceutical Sciences, University of Perugia, via del Liceo 1, 06123 Perugia, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Sciences, University of Perugia, via del Liceo 1, 06123 Perugia, Italy","institution_ids":["https://openalex.org/I27483092"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073184211","display_name":"Mirco Dindo","orcid":"https://orcid.org/0000-0001-6455-3200"},"institutions":[{"id":"https://openalex.org/I27483092","display_name":"University of Perugia","ror":"https://ror.org/00x27da85","country_code":"IT","type":"education","lineage":["https://openalex.org/I27483092"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Mirco Dindo","raw_affiliation_strings":["Department of Experimental Medicine and Surgery, University of Perugia, P.le Gambuli, 06132 Perugia, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Experimental Medicine and Surgery, University of Perugia, P.le Gambuli, 06132 Perugia, Italy","institution_ids":["https://openalex.org/I27483092"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022770284","display_name":"Andrea Carotti","orcid":"https://orcid.org/0000-0001-6097-3996"},"institutions":[{"id":"https://openalex.org/I27483092","display_name":"University of Perugia","ror":"https://ror.org/00x27da85","country_code":"IT","type":"education","lineage":["https://openalex.org/I27483092"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Andrea Carotti","raw_affiliation_strings":["Department of Pharmaceutical Sciences, University of Perugia, via del Liceo 1, 06123 Perugia, Italy"],"raw_orcid":"https://orcid.org/0000-0001-6097-3996","affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Sciences, University of Perugia, via del Liceo 1, 06123 Perugia, Italy","institution_ids":["https://openalex.org/I27483092"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5080516141","display_name":"Barbara Cellini","orcid":"https://orcid.org/0000-0002-5221-9288"},"institutions":[{"id":"https://openalex.org/I27483092","display_name":"University of Perugia","ror":"https://ror.org/00x27da85","country_code":"IT","type":"education","lineage":["https://openalex.org/I27483092"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Barbara Cellini","raw_affiliation_strings":["Department of Experimental Medicine and Surgery, University of Perugia, P.le Gambuli, 06132 Perugia, Italy"],"raw_orcid":"https://orcid.org/0000-0002-5221-9288","affiliations":[{"raw_affiliation_string":"Department of Experimental Medicine and Surgery, University of Perugia, P.le Gambuli, 06132 Perugia, Italy","institution_ids":["https://openalex.org/I27483092"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5045044750","display_name":"Antonio Macchiarulo","orcid":"https://orcid.org/0000-0001-9535-4183"},"institutions":[{"id":"https://openalex.org/I27483092","display_name":"University of Perugia","ror":"https://ror.org/00x27da85","country_code":"IT","type":"education","lineage":["https://openalex.org/I27483092"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Antonio Macchiarulo","raw_affiliation_strings":["Department of Pharmaceutical Sciences, University of Perugia, via del Liceo 1, 06123 Perugia, Italy"],"raw_orcid":"https://orcid.org/0000-0001-9535-4183","affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Sciences, University of Perugia, via del Liceo 1, 06123 Perugia, Italy","institution_ids":["https://openalex.org/I27483092"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5045044750"],"corresponding_institution_ids":["https://openalex.org/I27483092"],"apc_list":null,"apc_paid":null,"fwci":0.7037,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.75536944,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":97},"biblio":{"volume":"64","issue":"17","first_page":"6866","last_page":"6879"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T13539","display_name":"thermodynamics and calorimetric analyses","score":0.9905999898910522,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T13539","display_name":"thermodynamics and calorimetric analyses","score":0.9905999898910522,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9879000186920166,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12910","display_name":"Eicosanoids and Hypertension Pharmacology","score":0.987500011920929,"subfield":{"id":"https://openalex.org/subfields/1303","display_name":"Biochemistry"},"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/microscale-thermophoresis","display_name":"Microscale thermophoresis","score":0.8433736562728882},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7180521488189697},{"id":"https://openalex.org/keywords/arginine","display_name":"Arginine","score":0.6438391804695129},{"id":"https://openalex.org/keywords/asymmetric-dimethylarginine","display_name":"Asymmetric dimethylarginine","score":0.6433796286582947},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.6415015459060669},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.6156548857688904},{"id":"https://openalex.org/keywords/nitric-oxide","display_name":"Nitric oxide","score":0.5423063635826111},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.4507201313972473},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.442658394575119},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.4133203625679016},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.3826964497566223},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.37752407789230347},{"id":"https://openalex.org/keywords/amino-acid","display_name":"Amino acid","score":0.3251301646232605},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.20924916863441467},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1281512975692749},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.11799576878547668}],"concepts":[{"id":"https://openalex.org/C25824698","wikidata":"https://www.wikidata.org/wiki/Q6840012","display_name":"Microscale thermophoresis","level":2,"score":0.8433736562728882},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7180521488189697},{"id":"https://openalex.org/C2777468819","wikidata":"https://www.wikidata.org/wiki/Q173670","display_name":"Arginine","level":3,"score":0.6438391804695129},{"id":"https://openalex.org/C2779877776","wikidata":"https://www.wikidata.org/wiki/Q752685","display_name":"Asymmetric dimethylarginine","level":4,"score":0.6433796286582947},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6415015459060669},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6156548857688904},{"id":"https://openalex.org/C519581460","wikidata":"https://www.wikidata.org/wiki/Q207843","display_name":"Nitric oxide","level":2,"score":0.5423063635826111},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.4507201313972473},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.442658394575119},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.4133203625679016},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3826964497566223},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.37752407789230347},{"id":"https://openalex.org/C515207424","wikidata":"https://www.wikidata.org/wiki/Q8066","display_name":"Amino acid","level":2,"score":0.3251301646232605},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.20924916863441467},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1281512975692749},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.11799576878547668},{"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}],"mesh":[{"descriptor_ui":"D000581","descriptor_name":"Amidohydrolases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D000581","descriptor_name":"Amidohydrolases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D000581","descriptor_name":"Amidohydrolases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D000581","descriptor_name":"Amidohydrolases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D000581","descriptor_name":"Amidohydrolases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000581","descriptor_name":"Amidohydrolases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000581","descriptor_name":"Amidohydrolases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000581","descriptor_name":"Amidohydrolases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D000581","descriptor_name":"Amidohydrolases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000581","descriptor_name":"Amidohydrolases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000581","descriptor_name":"Amidohydrolases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000581","descriptor_name":"Amidohydrolases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"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":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055592","descriptor_name":"Biophysical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055592","descriptor_name":"Biophysical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055592","descriptor_name":"Biophysical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055592","descriptor_name":"Biophysical Phenomena","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":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics 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":"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}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.4c01150","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01150","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:39177258","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39177258","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":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320326523","display_name":"Universit\u00e0 degli Studi di Perugia","ror":"https://ror.org/00x27da85"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":51,"referenced_works":["https://openalex.org/W768484978","https://openalex.org/W1491051499","https://openalex.org/W1583601846","https://openalex.org/W1930873750","https://openalex.org/W1977312076","https://openalex.org/W1985588649","https://openalex.org/W2005486179","https://openalex.org/W2014568456","https://openalex.org/W2017673251","https://openalex.org/W2031168104","https://openalex.org/W2034414655","https://openalex.org/W2037139060","https://openalex.org/W2037904747","https://openalex.org/W2038307736","https://openalex.org/W2039705468","https://openalex.org/W2051758245","https://openalex.org/W2079953901","https://openalex.org/W2081471540","https://openalex.org/W2082839234","https://openalex.org/W2093265564","https://openalex.org/W2103299776","https://openalex.org/W2105082749","https://openalex.org/W2117458899","https://openalex.org/W2130479394","https://openalex.org/W2147414463","https://openalex.org/W2151554519","https://openalex.org/W2152765405","https://openalex.org/W2302382872","https://openalex.org/W2313968233","https://openalex.org/W2418112056","https://openalex.org/W2593436234","https://openalex.org/W2738744058","https://openalex.org/W2881987215","https://openalex.org/W2913744002","https://openalex.org/W2944923720","https://openalex.org/W2971052504","https://openalex.org/W2995817171","https://openalex.org/W3027923893","https://openalex.org/W3167019654","https://openalex.org/W4224318582","https://openalex.org/W4240377582","https://openalex.org/W4280626813","https://openalex.org/W4291736438","https://openalex.org/W4293558801","https://openalex.org/W4296962208","https://openalex.org/W4319656319","https://openalex.org/W4320881619","https://openalex.org/W4380088788","https://openalex.org/W4386209605","https://openalex.org/W4393089038","https://openalex.org/W4399443396"],"related_works":["https://openalex.org/W2773493604","https://openalex.org/W2269591907","https://openalex.org/W2010799584","https://openalex.org/W2027065525","https://openalex.org/W2057846043","https://openalex.org/W2093426296","https://openalex.org/W2336040088","https://openalex.org/W2153125904","https://openalex.org/W72340863","https://openalex.org/W2038399774"],"abstract_inverted_index":{"-monomethyl-l-arginine).":[0],"Inhibition":[1],"of":[2,23,39,59,88,111,117,129,133,142],"DDAH-1":[3,40,75,89],"may":[4],"prove":[5],"a":[6,20,37,81,108,114,121],"therapeutic":[7],"benefit":[8],"in":[9,42,53,120],"diseases":[10],"associated":[11],"with":[12,95],"elevated":[13],"nitric":[14],"oxide":[15],"(NO)":[16],"levels":[17],"by":[18],"providing":[19],"tissue-specific":[21],"increase":[22],"ADMA":[24],"and":[25,45,135,153],"NMMA.":[26],"In":[27],"this":[28],"work,":[29],"we":[30],"have":[31,65],"used":[32],"molecular":[33,131,140],"dynamics":[34],"to":[35,72],"generate":[36],"pool":[38],"conformations":[41],"the":[43,127,139],"apo":[44],"holo":[46],"forms.":[47],"Ensemble":[48],"docking":[49],"has":[50],"been":[51,66],"instrumental":[52],"screening":[54],"an":[55],"in-house":[56],"fragment-based":[57],"library":[58],"824":[60],"compounds.":[61],"Resulting":[62],"virtual":[63],"hits":[64],"validated":[67],"for":[68],"their":[69],"binding":[70,97],"activity":[71,147],"recombinant":[73],"human":[74],"using":[76],"microscale":[77],"thermophoresis":[78],"(MST).":[79],"As":[80],"key":[82],"result,":[83],"three":[84],"non-amino":[85],"acidic":[86],"ligands":[87],"(VIS212,":[90],"VIS268,":[91],"VIS726)":[92],"are":[93],"identified":[94],"higher":[96],"efficiency":[98],"index":[99],"than":[100],"ADMA.":[101],"Amid":[102],"these":[103],"compounds,":[104],"purpurogallin":[105,134],"(VIS726)":[106],"proves":[107],"potent":[109],"ligand":[110],"DDAH-1,":[112],"showing":[113],"mixed":[115],"behavior":[116],"enzymatic":[118],"inhibition":[119,146],"biochemical":[122],"assay.":[123],"This":[124],"finding":[125],"widens":[126],"panel":[128],"known":[130],"targets":[132],"provides":[136],"clues":[137],"into":[138],"mechanisms":[141],"its":[143,151],"cellular":[144],"NO":[145],"as":[148,150],"well":[149],"anti-inflammatory":[152],"neuroprotective":[154],"effects.":[155]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1}],"updated_date":"2026-07-03T08:13:44.112507","created_date":"2025-10-10T00:00:00"}
