{"id":"https://openalex.org/W2889146019","doi":"https://doi.org/10.1504/ijcbdd.2018.10015805","title":"Putative inhibitors of homology-modelled chorismate synthase of Shigella flexneri","display_name":"Putative inhibitors of homology-modelled chorismate synthase of Shigella flexneri","publication_year":2018,"publication_date":"2018-01-01","ids":{"openalex":"https://openalex.org/W2889146019","doi":"https://doi.org/10.1504/ijcbdd.2018.10015805","mag":"2889146019"},"language":"en","primary_location":{"id":"doi:10.1504/ijcbdd.2018.10015805","is_oa":false,"landing_page_url":"https://doi.org/10.1504/ijcbdd.2018.10015805","pdf_url":null,"source":{"id":"https://openalex.org/S200215862","display_name":"International Journal of Computational Biology and Drug Design","issn_l":"1756-0756","issn":["1756-0756","1756-0764"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310317825","host_organization_name":"Inderscience Publishers","host_organization_lineage":["https://openalex.org/P4310317825"],"host_organization_lineage_names":["Inderscience Publishers"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"International Journal of Computational Biology and Drug Design","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"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/A5005490171","display_name":"Catherine Jessica Yihui Lai","orcid":null},"institutions":[{"id":"https://openalex.org/I97018004","display_name":"Stanford University","ror":"https://ror.org/00f54p054","country_code":"US","type":"education","lineage":["https://openalex.org/I97018004"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Catherine Jessica Yihui Lai","raw_affiliation_strings":["Department of Psychology, Stanford University, Stanford, CA 94309, USA"],"affiliations":[{"raw_affiliation_string":"Department of Psychology, Stanford University, Stanford, CA 94309, USA","institution_ids":["https://openalex.org/I97018004"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5005490171"],"corresponding_institution_ids":["https://openalex.org/I97018004"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.08764929,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"11","issue":"3","first_page":"255","last_page":"255"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9965999722480774,"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"}},"topics":[{"id":"https://openalex.org/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9965999722480774,"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"}},{"id":"https://openalex.org/T12817","display_name":"Pharmacological Effects of Natural Compounds","score":0.9965999722480774,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11882","display_name":"Plant biochemistry and biosynthesis","score":0.9944999814033508,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/shikimate-pathway","display_name":"Shikimate pathway","score":0.7827624082565308},{"id":"https://openalex.org/keywords/shigella-flexneri","display_name":"Shigella flexneri","score":0.776501476764679},{"id":"https://openalex.org/keywords/homology-modeling","display_name":"Homology modeling","score":0.6859985589981079},{"id":"https://openalex.org/keywords/adme","display_name":"ADME","score":0.493338018655777},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.49270227551460266},{"id":"https://openalex.org/keywords/pharmacophore","display_name":"Pharmacophore","score":0.4811350405216217},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.468802273273468},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.45348140597343445},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.4443773329257965},{"id":"https://openalex.org/keywords/atp-synthase","display_name":"ATP synthase","score":0.4157867431640625},{"id":"https://openalex.org/keywords/microbiology","display_name":"Microbiology","score":0.3545784056186676},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.3445819318294525},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.33937740325927734},{"id":"https://openalex.org/keywords/escherichia-coli","display_name":"Escherichia coli","score":0.22319895029067993},{"id":"https://openalex.org/keywords/gene","display_name":"Gene","score":0.18905234336853027}],"concepts":[{"id":"https://openalex.org/C2778255928","wikidata":"https://www.wikidata.org/wiki/Q858525","display_name":"Shikimate pathway","level":4,"score":0.7827624082565308},{"id":"https://openalex.org/C2781217973","wikidata":"https://www.wikidata.org/wiki/Q1644417","display_name":"Shigella flexneri","level":4,"score":0.776501476764679},{"id":"https://openalex.org/C169627665","wikidata":"https://www.wikidata.org/wiki/Q5767913","display_name":"Homology modeling","level":3,"score":0.6859985589981079},{"id":"https://openalex.org/C69366308","wikidata":"https://www.wikidata.org/wiki/Q2272286","display_name":"ADME","level":3,"score":0.493338018655777},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.49270227551460266},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.4811350405216217},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.468802273273468},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.45348140597343445},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4443773329257965},{"id":"https://openalex.org/C112243037","wikidata":"https://www.wikidata.org/wiki/Q22327117","display_name":"ATP synthase","level":3,"score":0.4157867431640625},{"id":"https://openalex.org/C89423630","wikidata":"https://www.wikidata.org/wiki/Q7193","display_name":"Microbiology","level":1,"score":0.3545784056186676},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.3445819318294525},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.33937740325927734},{"id":"https://openalex.org/C547475151","wikidata":"https://www.wikidata.org/wiki/Q25419","display_name":"Escherichia coli","level":3,"score":0.22319895029067993},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.18905234336853027},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1504/ijcbdd.2018.10015805","is_oa":false,"landing_page_url":"https://doi.org/10.1504/ijcbdd.2018.10015805","pdf_url":null,"source":{"id":"https://openalex.org/S200215862","display_name":"International Journal of Computational Biology and Drug Design","issn_l":"1756-0756","issn":["1756-0756","1756-0764"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310317825","host_organization_name":"Inderscience Publishers","host_organization_lineage":["https://openalex.org/P4310317825"],"host_organization_lineage_names":["Inderscience Publishers"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"International Journal of Computational Biology and Drug Design","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W3184587995","https://openalex.org/W2197392606","https://openalex.org/W2943414817","https://openalex.org/W1605005150","https://openalex.org/W4385680932","https://openalex.org/W2338154590","https://openalex.org/W2912616811","https://openalex.org/W2156895236","https://openalex.org/W2006934659","https://openalex.org/W2142173309"],"abstract_inverted_index":{"Shigellosis":[0],"is":[1,43],"an":[2],"infection":[3],"of":[4,31,61,118,138],"the":[5,11,29,36,52,58,123,127],"intestinal":[6],"epithelium.":[7],"We":[8,17],"focus":[9],"on":[10,78],"multidrug-resistant":[12],"S.":[13],"flexneri":[14],"(MDRSf)":[15],"pathogen.":[16],"chose":[18],"as":[19],"our":[20],"target":[21],"chorismate":[22],"synthase":[23],"(SfCS),":[24],"a":[25,48,71,115],"key":[26],"enzyme":[27],"in":[28,35,82,103,143],"biosynthesis":[30],"aromatic":[32],"amino":[33],"acids":[34],"shikimate-chorismate":[37],"pathway.":[38],"The":[39],"SfCS":[40,53],"crystal":[41],"structure":[42],"unknown,":[44],"so":[45],"we":[46],"built":[47],"homology":[49],"model":[50,73],"using":[51,114],"Serotype":[54],"2a":[55],"sequence.":[56],"Using":[57],"model,":[59],"clusters":[60],"protein-protein":[62],"interaction":[63],"anchor":[64],"residue":[65,119],"hotspots":[66],"were":[67,109],"obtained,":[68],"upon":[69],"which":[70],"pharmacophore":[72],"was":[74,88],"built.":[75],"Virtual":[76],"screening":[77],"22,723,923":[79],"compounds":[80],"resulted":[81,102],"seven":[83],"hits.":[84],"Of":[85],"these,":[86],"one":[87],"admissible":[89],"against":[90],"checks":[91],"for":[92],"ADME-Tox":[93],"pharmacokinetics":[94],"and":[95],"cytochrome":[96],"P450":[97],"toxicities.":[98],"A":[99],"scaffold-hopping":[100],"procedure":[101],"two":[104],"other":[105],"candidates.":[106],"All":[107],"three":[108,128],"docked":[110],"to":[111],"pockets":[112],"determined":[113],"new":[116],"measure":[117],"depth":[120],"associated":[121],"with":[122],"Voronoi":[124],"procedure.":[125],"Remarkably,":[126],"putative":[129],"inhibitors":[130],"have":[131],"high":[132],"pIC50":[133],"values":[134],"that":[135],"exceed":[136],"those":[137],"many":[139],"common":[140],"antibiotics":[141],"now":[142],"use.":[144]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}