{"id":"https://openalex.org/W2216077553","doi":"https://doi.org/10.1021/ci0601362","title":"A Preliminary in Silico Lead Series of 2-Phthalimidinoglutaric Acid Analogues Designed as MMP-3 Inhibitors","display_name":"A Preliminary in Silico Lead Series of 2-Phthalimidinoglutaric Acid Analogues Designed as MMP-3 Inhibitors","publication_year":2006,"publication_date":"2006-07-12","ids":{"openalex":"https://openalex.org/W2216077553","doi":"https://doi.org/10.1021/ci0601362","mag":"2216077553","pmid":"https://pubmed.ncbi.nlm.nih.gov/16995741"},"language":"en","primary_location":{"id":"doi:10.1021/ci0601362","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0601362","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/A5007976579","display_name":"Elizabeth A. Amin","orcid":null},"institutions":[{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"education","lineage":["https://openalex.org/I130238516"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Elizabeth A. Amin","raw_affiliation_strings":["Department of Chemistry and Minnesota Supercomputing Institute, University of Minnesota, 207 Pleasant St SE, Minneapolis, Minnesota 55455, and Department of Pharmacology, Robert Wood Johnson Medical SchoolUniversity of Medicine and Dentistry of New Jersey, 675 Hoes Lane, Piscataway, New Jersey 08854"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Minnesota Supercomputing Institute, University of Minnesota, 207 Pleasant St SE, Minneapolis, Minnesota 55455, and Department of Pharmacology, Robert Wood Johnson Medical SchoolUniversity of Medicine and Dentistry of New Jersey, 675 Hoes Lane, Piscataway, New Jersey 08854","institution_ids":["https://openalex.org/I130238516"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5069238430","display_name":"William J. Welsh","orcid":"https://orcid.org/0000-0002-5618-2072"},"institutions":[{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"education","lineage":["https://openalex.org/I130238516"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"William J. Welsh","raw_affiliation_strings":["Department of Chemistry and Minnesota Supercomputing Institute, University of Minnesota, 207 Pleasant St SE, Minneapolis, Minnesota 55455, and Department of Pharmacology, Robert Wood Johnson Medical SchoolUniversity of Medicine and Dentistry of New Jersey, 675 Hoes Lane, Piscataway, New Jersey 08854"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Minnesota Supercomputing Institute, University of Minnesota, 207 Pleasant St SE, Minneapolis, Minnesota 55455, and Department of Pharmacology, Robert Wood Johnson Medical SchoolUniversity of Medicine and Dentistry of New Jersey, 675 Hoes Lane, Piscataway, New Jersey 08854","institution_ids":["https://openalex.org/I130238516"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I130238516"],"apc_list":null,"apc_paid":null,"fwci":0.5403,"has_fulltext":false,"cited_by_count":12,"citation_normalized_percentile":{"value":0.65792203,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"46","issue":"5","first_page":"2104","last_page":"2109"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9965999722480774,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9965999722480774,"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/T11440","display_name":"Click Chemistry and Applications","score":0.994700014591217,"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/T10274","display_name":"Synthesis and biological activity","score":0.9945999979972839,"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/in-silico","display_name":"In silico","score":0.8484991192817688},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5627808570861816},{"id":"https://openalex.org/keywords/matrix-metalloproteinase","display_name":"Matrix metalloproteinase","score":0.5454670786857605},{"id":"https://openalex.org/keywords/lead","display_name":"Lead (geology)","score":0.5211691856384277},{"id":"https://openalex.org/keywords/series","display_name":"Series (stratigraphy)","score":0.4917958080768585},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.46588343381881714},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.45439982414245605},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.3698994815349579},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.3357890844345093},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.23241034150123596}],"concepts":[{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.8484991192817688},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5627808570861816},{"id":"https://openalex.org/C109523444","wikidata":"https://www.wikidata.org/wiki/Q424216","display_name":"Matrix metalloproteinase","level":2,"score":0.5454670786857605},{"id":"https://openalex.org/C2777093003","wikidata":"https://www.wikidata.org/wiki/Q6508345","display_name":"Lead (geology)","level":2,"score":0.5211691856384277},{"id":"https://openalex.org/C143724316","wikidata":"https://www.wikidata.org/wiki/Q312468","display_name":"Series (stratigraphy)","level":2,"score":0.4917958080768585},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.46588343381881714},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.45439982414245605},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.3698994815349579},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3357890844345093},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.23241034150123596},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0}],"mesh":[{"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":"D005977","descriptor_name":"Glutarates","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D005977","descriptor_name":"Glutarates","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D005977","descriptor_name":"Glutarates","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D005977","descriptor_name":"Glutarates","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D005977","descriptor_name":"Glutarates","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D005977","descriptor_name":"Glutarates","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011480","descriptor_name":"Protease Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D013792","descriptor_name":"Thalidomide","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D013792","descriptor_name":"Thalidomide","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D013792","descriptor_name":"Thalidomide","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D019278","descriptor_name":"Matrix Metalloproteinase 3","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D019278","descriptor_name":"Matrix Metalloproteinase 3","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D019278","descriptor_name":"Matrix Metalloproteinase 3","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D061965","descriptor_name":"Matrix Metalloproteinase Inhibitors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D061965","descriptor_name":"Matrix Metalloproteinase Inhibitors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D061965","descriptor_name":"Matrix Metalloproteinase Inhibitors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1021/ci0601362","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0601362","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:16995741","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16995741","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:CiteSeerX.psu:10.1.1.327.1886","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.327.1886","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://static.msi.umn.edu/rreports/2006/196.pdf","raw_type":"text"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation","score":0.800000011920929}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":48,"referenced_works":["https://openalex.org/W1265988497","https://openalex.org/W1484101819","https://openalex.org/W1505060751","https://openalex.org/W1572538762","https://openalex.org/W1720717097","https://openalex.org/W1754066334","https://openalex.org/W1847787954","https://openalex.org/W1970673746","https://openalex.org/W1972459537","https://openalex.org/W1985147506","https://openalex.org/W1986110633","https://openalex.org/W1994204248","https://openalex.org/W1994553045","https://openalex.org/W1999390554","https://openalex.org/W1999956087","https://openalex.org/W2001271071","https://openalex.org/W2003641169","https://openalex.org/W2026610312","https://openalex.org/W2029707852","https://openalex.org/W2038714362","https://openalex.org/W2039158596","https://openalex.org/W2050424935","https://openalex.org/W2052927123","https://openalex.org/W2053127979","https://openalex.org/W2055758035","https://openalex.org/W2056587857","https://openalex.org/W2059919196","https://openalex.org/W2063060349","https://openalex.org/W2063295519","https://openalex.org/W2065162855","https://openalex.org/W2069987788","https://openalex.org/W2072199684","https://openalex.org/W2073204626","https://openalex.org/W2081667191","https://openalex.org/W2085893693","https://openalex.org/W2093554522","https://openalex.org/W2105649494","https://openalex.org/W2121040393","https://openalex.org/W2129539691","https://openalex.org/W2135294066","https://openalex.org/W2135732933","https://openalex.org/W2142130238","https://openalex.org/W2142550925","https://openalex.org/W2408809137","https://openalex.org/W2414857715","https://openalex.org/W2417610365","https://openalex.org/W4248107770","https://openalex.org/W4299410280"],"related_works":["https://openalex.org/W2912862995","https://openalex.org/W3129816939","https://openalex.org/W2985427592","https://openalex.org/W2101501829","https://openalex.org/W2400569965","https://openalex.org/W2060263731","https://openalex.org/W2003194288","https://openalex.org/W391093122","https://openalex.org/W2292402945","https://openalex.org/W640825770"],"abstract_inverted_index":{"Matrix":[0],"metalloproteinases":[1],"(MMPs)":[2],"have":[3],"been":[4,51],"the":[5,19,85,91,111,127],"subject":[6],"of":[7,11,23,35,58,110,149],"intense":[8],"research":[9],"because":[10],"their":[12],"roles":[13],"in":[14,18,53,134],"tumor":[15],"metastasis":[16],"and":[17,21,29,48,71,79,102,121,151,158],"rise":[20],"spread":[22],"degenerative":[24],"diseases":[25],"such":[26],"as":[27,43,84,95,124,161],"osteo-":[28],"rheumatoid":[30],"arthritis.":[31],"A":[32],"preliminary":[33],"class":[34],"140":[36],"druglike,":[37],"small-molecule":[38],"matrix":[39],"metalloproteinase-3":[40],"inhibitors,":[41],"intended":[42],"starting":[44],"scaffolds":[45],"for":[46,154],"optimization":[47],"synthesis,":[49,157],"has":[50],"designed":[52],"silico":[54],"using":[55],"a":[56,162],"series":[57],"highly":[59],"predictive":[60],"three-dimensional":[61],"quantitative":[62],"structure-activity":[63],"relationship":[64],"models,":[65],"including":[66],"comparative":[67,72],"molecular":[68,73],"field":[69],"analysis":[70],"similarity":[74],"indices":[75],"analysis,":[76],"with":[77],"docking":[78],"scoring.":[80],"Thalidomide":[81],"was":[82],"chosen":[83],"skeleton":[86],"on":[87],"which":[88],"to":[89,106,116],"base":[90],"new":[92,112],"lead":[93],"series,":[94],"it":[96],"moderately":[97,144],"inhibits":[98],"MMP-3,":[99],"is":[100,143],"antiangiogenic,":[101],"lends":[103],"itself":[104],"easily":[105],"structural":[107],"modifications.":[108],"Most":[109],"compounds":[113],"demonstrate":[114],"medium":[115],"high":[117],"predicted":[118,139],"biological":[119],"activity":[120,140],"good":[122],"bioavailability":[123],"estimated":[125],"by":[126],"octanol-water":[128],"partition":[129],"coefficient":[130],"ClogP.":[131],"Compound":[132],"102":[133],"particular":[135],"exhibits":[136],"extremely":[137],"favorable":[138],"against":[141],"MMP-3;":[142],"bioavailable;":[145],"satisfies":[146],"Lipinski's":[147],"Rule":[148],"Five;":[150],"shows":[152],"promise":[153],"further":[155],"optimization,":[156],"experimental":[159],"evaluation":[160],"potential":[163],"adjunct":[164],"anticancer":[165],"or":[166],"antirheumatic":[167],"therapeutic.":[168]},"counts_by_year":[{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2013,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}