{"id":"https://openalex.org/W2006383397","doi":"https://doi.org/10.1021/ci400458z","title":"The Molecular Basis for the Selectivity of Tadalafil toward Phosphodiesterase 5 and 6: A Modeling Study","display_name":"The Molecular Basis for the Selectivity of Tadalafil toward Phosphodiesterase 5 and 6: A Modeling Study","publication_year":2013,"publication_date":"2013-11-01","ids":{"openalex":"https://openalex.org/W2006383397","doi":"https://doi.org/10.1021/ci400458z","mag":"2006383397","pmid":"https://pubmed.ncbi.nlm.nih.gov/24180640"},"language":"en","primary_location":{"id":"doi:10.1021/ci400458z","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci400458z","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/A5024894629","display_name":"Yi\u2010You Huang","orcid":"https://orcid.org/0000-0002-0712-1310"},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yi-You Huang","raw_affiliation_strings":["School of Pharmaceutical\rSciences, Sun Yat-Sen University, Guangzhou 510006, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmaceutical\rSciences, Sun Yat-Sen University, Guangzhou 510006, China","institution_ids":["https://openalex.org/I157773358"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100356685","display_name":"Zhe Li","orcid":"https://orcid.org/0000-0002-9357-6839"},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhe Li","raw_affiliation_strings":["School of Pharmaceutical\rSciences, Sun Yat-Sen University, Guangzhou 510006, China","School of Pharmaceutical#R#Sciences, Sun Yat-sen University, Guangzhou 510006, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmaceutical\rSciences, Sun Yat-Sen University, Guangzhou 510006, China","institution_ids":["https://openalex.org/I157773358"]},{"raw_affiliation_string":"School of Pharmaceutical#R#Sciences, Sun Yat-sen University, Guangzhou 510006, China","institution_ids":["https://openalex.org/I157773358"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028332520","display_name":"Ying-Hong Cai","orcid":null},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ying-Hong Cai","raw_affiliation_strings":["School of Pharmaceutical\rSciences, Sun Yat-Sen University, Guangzhou 510006, China","School of Pharmaceutical#R#Sciences, Sun Yat-sen University, Guangzhou 510006, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmaceutical\rSciences, Sun Yat-Sen University, Guangzhou 510006, China","institution_ids":["https://openalex.org/I157773358"]},{"raw_affiliation_string":"School of Pharmaceutical#R#Sciences, Sun Yat-sen University, Guangzhou 510006, China","institution_ids":["https://openalex.org/I157773358"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5025292823","display_name":"Ling\u2010Jun Feng","orcid":"https://orcid.org/0000-0002-3588-3582"},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ling-Jun Feng","raw_affiliation_strings":["School of Pharmaceutical\rSciences, Sun Yat-Sen University, Guangzhou 510006, China","School of Pharmaceutical#R#Sciences, Sun Yat-sen University, Guangzhou 510006, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmaceutical\rSciences, Sun Yat-Sen University, Guangzhou 510006, China","institution_ids":["https://openalex.org/I157773358"]},{"raw_affiliation_string":"School of Pharmaceutical#R#Sciences, Sun Yat-sen University, Guangzhou 510006, China","institution_ids":["https://openalex.org/I157773358"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020283710","display_name":"Yinuo Wu","orcid":"https://orcid.org/0000-0003-3071-5333"},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yinuo Wu","raw_affiliation_strings":["School of Pharmaceutical\rSciences, Sun Yat-Sen University, Guangzhou 510006, China","School of Pharmaceutical#R#Sciences, Sun Yat-sen University, Guangzhou 510006, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmaceutical\rSciences, Sun Yat-Sen University, Guangzhou 510006, China","institution_ids":["https://openalex.org/I157773358"]},{"raw_affiliation_string":"School of Pharmaceutical#R#Sciences, Sun Yat-sen University, Guangzhou 510006, China","institution_ids":["https://openalex.org/I157773358"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101853529","display_name":"Xingshu Li","orcid":"https://orcid.org/0000-0002-7433-739X"},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xingshu Li","raw_affiliation_strings":["School of Pharmaceutical\rSciences, Sun Yat-Sen University, Guangzhou 510006, China","School of Pharmaceutical#R#Sciences, Sun Yat-sen University, Guangzhou 510006, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmaceutical\rSciences, Sun Yat-Sen University, Guangzhou 510006, China","institution_ids":["https://openalex.org/I157773358"]},{"raw_affiliation_string":"School of Pharmaceutical#R#Sciences, Sun Yat-sen University, Guangzhou 510006, China","institution_ids":["https://openalex.org/I157773358"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5034916466","display_name":"Hai\u2010Bin Luo","orcid":"https://orcid.org/0000-0002-2163-0509"},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Hai-Bin Luo","raw_affiliation_strings":["School of Pharmaceutical\rSciences, Sun Yat-Sen University, Guangzhou 510006, China","School of Pharmaceutical#R#Sciences, Sun Yat-sen University, Guangzhou 510006, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmaceutical\rSciences, Sun Yat-Sen University, Guangzhou 510006, China","institution_ids":["https://openalex.org/I157773358"]},{"raw_affiliation_string":"School of Pharmaceutical#R#Sciences, Sun Yat-sen University, Guangzhou 510006, China","institution_ids":["https://openalex.org/I157773358"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5034916466"],"corresponding_institution_ids":["https://openalex.org/I157773358"],"apc_list":null,"apc_paid":null,"fwci":0.8977,"has_fulltext":false,"cited_by_count":39,"citation_normalized_percentile":{"value":0.73561497,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"53","issue":"11","first_page":"3044","last_page":"3053"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12434","display_name":"Phosphodiesterase function and regulation","score":0.9998999834060669,"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/T12434","display_name":"Phosphodiesterase function and regulation","score":0.9998999834060669,"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/T13124","display_name":"Chemical synthesis and alkaloids","score":0.9825999736785889,"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"}},{"id":"https://openalex.org/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":0.9742000102996826,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/tadalafil","display_name":"Tadalafil","score":0.9707974791526794},{"id":"https://openalex.org/keywords/phosphodiesterase","display_name":"Phosphodiesterase","score":0.7862669229507446},{"id":"https://openalex.org/keywords/selectivity","display_name":"Selectivity","score":0.580341100692749},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.542730987071991},{"id":"https://openalex.org/keywords/basis","display_name":"Basis (linear algebra)","score":0.46115684509277344},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.4069112241268158},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.32783663272857666},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.2609877586364746},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.21075975894927979},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.18644732236862183},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.15343987941741943},{"id":"https://openalex.org/keywords/internal-medicine","display_name":"Internal medicine","score":0.14770743250846863},{"id":"https://openalex.org/keywords/erectile-dysfunction","display_name":"Erectile dysfunction","score":0.12905091047286987},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.0871378481388092},{"id":"https://openalex.org/keywords/catalysis","display_name":"Catalysis","score":0.0779043436050415}],"concepts":[{"id":"https://openalex.org/C2780816001","wikidata":"https://www.wikidata.org/wiki/Q424156","display_name":"Tadalafil","level":3,"score":0.9707974791526794},{"id":"https://openalex.org/C62826618","wikidata":"https://www.wikidata.org/wiki/Q424304","display_name":"Phosphodiesterase","level":3,"score":0.7862669229507446},{"id":"https://openalex.org/C118792377","wikidata":"https://www.wikidata.org/wiki/Q108584245","display_name":"Selectivity","level":3,"score":0.580341100692749},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.542730987071991},{"id":"https://openalex.org/C12426560","wikidata":"https://www.wikidata.org/wiki/Q189569","display_name":"Basis (linear algebra)","level":2,"score":0.46115684509277344},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.4069112241268158},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.32783663272857666},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.2609877586364746},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.21075975894927979},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.18644732236862183},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.15343987941741943},{"id":"https://openalex.org/C126322002","wikidata":"https://www.wikidata.org/wiki/Q11180","display_name":"Internal medicine","level":1,"score":0.14770743250846863},{"id":"https://openalex.org/C2779929075","wikidata":"https://www.wikidata.org/wiki/Q184674","display_name":"Erectile dysfunction","level":2,"score":0.12905091047286987},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0871378481388092},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0779043436050415},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000068581","descriptor_name":"Tadalafil","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000068581","descriptor_name":"Tadalafil","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000068581","descriptor_name":"Tadalafil","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000068677","descriptor_name":"Sildenafil Citrate","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000068677","descriptor_name":"Sildenafil Citrate","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000068677","descriptor_name":"Sildenafil Citrate","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069058","descriptor_name":"Vardenafil Dihydrochloride","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069058","descriptor_name":"Vardenafil Dihydrochloride","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069058","descriptor_name":"Vardenafil Dihydrochloride","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":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002243","descriptor_name":"Carbolines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002243","descriptor_name":"Carbolines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002243","descriptor_name":"Carbolines","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D007093","descriptor_name":"Imidazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007093","descriptor_name":"Imidazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007093","descriptor_name":"Imidazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007172","descriptor_name":"Erectile Dysfunction","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D007172","descriptor_name":"Erectile Dysfunction","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D007172","descriptor_name":"Erectile Dysfunction","qualifier_ui":"Q000188","qualifier_name":"drug therapy","is_major_topic":false},{"descriptor_ui":"D007172","descriptor_name":"Erectile Dysfunction","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D007172","descriptor_name":"Erectile Dysfunction","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D007172","descriptor_name":"Erectile Dysfunction","qualifier_ui":"Q000201","qualifier_name":"enzymology","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":"D008297","descriptor_name":"Male","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008297","descriptor_name":"Male","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008297","descriptor_name":"Male","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010879","descriptor_name":"Piperazines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010879","descriptor_name":"Piperazines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010879","descriptor_name":"Piperazines","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D011687","descriptor_name":"Purines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011687","descriptor_name":"Purines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011687","descriptor_name":"Purines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013450","descriptor_name":"Sulfones","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013450","descriptor_name":"Sulfones","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013450","descriptor_name":"Sulfones","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014227","descriptor_name":"Triazines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014227","descriptor_name":"Triazines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014227","descriptor_name":"Triazines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017433","descriptor_name":"Protein Structure, Secondary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017433","descriptor_name":"Protein Structure, Secondary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017433","descriptor_name":"Protein Structure, Secondary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017434","descriptor_name":"Protein Structure, Tertiary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017434","descriptor_name":"Protein Structure, Tertiary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017434","descriptor_name":"Protein Structure, Tertiary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D040681","descriptor_name":"Structural Homology, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D040681","descriptor_name":"Structural Homology, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D040681","descriptor_name":"Structural Homology, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054706","descriptor_name":"Cyclic Nucleotide Phosphodiesterases, Type 5","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054706","descriptor_name":"Cyclic Nucleotide Phosphodiesterases, Type 5","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054706","descriptor_name":"Cyclic Nucleotide Phosphodiesterases, Type 5","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054707","descriptor_name":"Cyclic Nucleotide Phosphodiesterases, Type 6","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D054707","descriptor_name":"Cyclic Nucleotide Phosphodiesterases, Type 6","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D054707","descriptor_name":"Cyclic Nucleotide Phosphodiesterases, Type 6","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D054707","descriptor_name":"Cyclic Nucleotide Phosphodiesterases, Type 6","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054707","descriptor_name":"Cyclic Nucleotide Phosphodiesterases, Type 6","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054707","descriptor_name":"Cyclic Nucleotide Phosphodiesterases, Type 6","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058986","descriptor_name":"Phosphodiesterase 5 Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D058986","descriptor_name":"Phosphodiesterase 5 Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D058986","descriptor_name":"Phosphodiesterase 5 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":"D064804","descriptor_name":"Urological Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D064804","descriptor_name":"Urological Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D064804","descriptor_name":"Urological Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci400458z","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci400458z","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:24180640","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24180640","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":[{"score":0.7799999713897705,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320321921","display_name":"Natural Science Foundation of Guangdong Province","ror":null},{"id":"https://openalex.org/F4320326279","display_name":"Department of Education of Guangdong Province","ror":null},{"id":"https://openalex.org/F4320335787","display_name":"Fundamental Research Funds for the Central Universities","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":61,"referenced_works":["https://openalex.org/W22857079","https://openalex.org/W263963178","https://openalex.org/W1501423285","https://openalex.org/W1516840674","https://openalex.org/W1549357029","https://openalex.org/W1556325751","https://openalex.org/W1589511629","https://openalex.org/W1967882515","https://openalex.org/W1968488417","https://openalex.org/W1974974112","https://openalex.org/W1987768752","https://openalex.org/W1987826983","https://openalex.org/W1996548604","https://openalex.org/W2001083144","https://openalex.org/W2002444432","https://openalex.org/W2004332892","https://openalex.org/W2009620135","https://openalex.org/W2010487457","https://openalex.org/W2011183599","https://openalex.org/W2029299795","https://openalex.org/W2033567075","https://openalex.org/W2039562363","https://openalex.org/W2040198144","https://openalex.org/W2043924379","https://openalex.org/W2047730466","https://openalex.org/W2048099169","https://openalex.org/W2050066735","https://openalex.org/W2052712306","https://openalex.org/W2055337326","https://openalex.org/W2057961484","https://openalex.org/W2060341378","https://openalex.org/W2064110954","https://openalex.org/W2072682099","https://openalex.org/W2077300394","https://openalex.org/W2085139299","https://openalex.org/W2085831196","https://openalex.org/W2086420082","https://openalex.org/W2087968375","https://openalex.org/W2089677633","https://openalex.org/W2099314020","https://openalex.org/W2104258020","https://openalex.org/W2104479866","https://openalex.org/W2111993777","https://openalex.org/W2114520383","https://openalex.org/W2118462346","https://openalex.org/W2119774957","https://openalex.org/W2127058993","https://openalex.org/W2131838379","https://openalex.org/W2142793025","https://openalex.org/W2142868265","https://openalex.org/W2148893085","https://openalex.org/W2151076845","https://openalex.org/W2152150730","https://openalex.org/W2154558722","https://openalex.org/W2155394194","https://openalex.org/W2156053468","https://openalex.org/W2159885935","https://openalex.org/W2165273237","https://openalex.org/W2166765429","https://openalex.org/W2414338364","https://openalex.org/W4293003482"],"related_works":["https://openalex.org/W2363957909","https://openalex.org/W2586050604","https://openalex.org/W4205142482","https://openalex.org/W2170042300","https://openalex.org/W4252408477","https://openalex.org/W2076865188","https://openalex.org/W2091636911","https://openalex.org/W1974474039","https://openalex.org/W2019597225","https://openalex.org/W2120370327"],"abstract_inverted_index":{"Great":[0],"attention":[1],"has":[2],"been":[3],"paid":[4],"to":[5,38,78,209,266],"the":[6,68,71,137,190,212,227,258],"clinical":[7],"significance":[8],"of":[9,49,58,60,70,74,87,130,139,215,230,248,261],"phosphodiesterase":[10],"5":[11,179],"(PDE5)":[12],"inhibitors,":[13],"such":[14],"as":[15],"sildenafil,":[16],"tadalafil,":[17],"and":[18,41,94,111,153,178,183,194,198,202,236,241,270],"vardenafil":[19],"widely":[20],"used":[21,265],"for":[22,142,158,167,211,217],"erectile":[23],"dysfunction.":[24],"However,":[25],"sildenafil":[26,101,232],"causes":[27,244],"side":[28],"effects":[29],"on":[30,226],"visual":[31,245],"functions":[32],"since":[33],"it":[34],"shows":[35],"similar":[36],"potencies":[37],"inhibit":[39],"PDE5":[40,61,149,159,197,218,273],"PDE6,":[42],"whereas":[43],"tadalafil":[44,99,121,147,168,216,253],"gives":[45],"a":[46,84,123,155],"high":[47,156,213],"selectivity":[48,59,157,214,251],"1020-fold":[50],"against":[51,279],"PDE6.":[52,75,161,220,280],"Till":[53],"now,":[54],"their":[55,199],"molecular":[56,105,107],"mechanisms":[57],"versus":[62,160,219],"PDE6":[63,88,134,152,182,240,262],"have":[64,223],"remained":[65],"unknown":[66],"in":[67,196,204],"absence":[69],"crystal":[72],"structure":[73],"In":[76,256],"order":[77],"elucidate":[79],"its":[80,95,249],"isoform-selective":[81],"inhibitory":[82,277],"mechanism,":[83],"3D":[85],"model":[86,260],"was":[89],"constructed":[90],"by":[91,104],"homology":[92,259],"modeling,":[93],"interaction":[96],"patterns":[97],"with":[98,133,136,171,275],"plus":[100],"were":[102,169,206],"exploited":[103],"docking,":[106],"dynamics":[108],"(MD)":[109],"simulations,":[110],"binding":[112,127,163],"free":[113,128,164],"energy":[114,129,165],"calculations.":[115],"The":[116,162],"present":[117],"work":[118],"reveals":[119],"that":[120,146],"exhibits":[122],"less":[124,276],"negative":[125],"predicted":[126],"-35.21":[131],"kcal/mol":[132,141],"compared":[135],"value":[138],"-41.12":[140],"PDE5,":[143,184,242],"which":[144],"suggests":[145],"prefers":[148],"rather":[150],"than":[151],"confers":[154],"results":[166],"consistent":[170],"external":[172],"bioassay":[173],"studies":[174],"(IC50":[175,233],"=":[176,234],"5100":[177],"nM":[180,238],"toward":[181,239],"respectively).":[185],"Two":[186],"important":[187],"residues":[188],"from":[189],"Q2":[191],"pockets":[192],"(Val782":[193],"Leu804":[195],"corresponding":[200],"Val738":[201],"Met760":[203],"PDE6)":[205],"further":[207],"identified":[208],"account":[210],"These":[221],"findings":[222],"shed":[224],"light":[225],"continuous":[228],"puzzle":[229],"why":[231],"74":[235],"6":[237],"respectively)":[243],"disorders":[246],"because":[247],"poor":[250],"but":[252],"does":[254],"not.":[255],"addition,":[257],"can":[263],"be":[264],"design":[267],"more":[268],"potent":[269],"selective":[271],"second-generation":[272],"inhibitors":[274],"potency":[278]},"counts_by_year":[{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":7},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":6},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":7},{"year":2016,"cited_by_count":3},{"year":2014,"cited_by_count":3}],"updated_date":"2026-06-16T07:32:37.131356","created_date":"2025-10-10T00:00:00"}