{"id":"https://openalex.org/W2132851735","doi":"https://doi.org/10.1021/ci6004806","title":"<i>Escherichia</i> <i>coli</i> versus <i>Pseudomonas aeruginosa</i> Deacetylase LpxC Inhibitors Selectivity:\u2009 Surface and Cavity-Depth-Based Analysis","display_name":"<i>Escherichia</i> <i>coli</i> versus <i>Pseudomonas aeruginosa</i> Deacetylase LpxC Inhibitors Selectivity:\u2009 Surface and Cavity-Depth-Based Analysis","publication_year":2007,"publication_date":"2007-04-19","ids":{"openalex":"https://openalex.org/W2132851735","doi":"https://doi.org/10.1021/ci6004806","mag":"2132851735","pmid":"https://pubmed.ncbi.nlm.nih.gov/17441707"},"language":"en","primary_location":{"id":"doi:10.1021/ci6004806","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci6004806","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/A5061423970","display_name":"Rameshwar U. Kadam","orcid":"https://orcid.org/0000-0002-1612-9250"},"institutions":[{"id":"https://openalex.org/I4210146715","display_name":"National Institute of Pharmaceutical Education and Research","ror":"https://ror.org/040dgqr26","country_code":"IN","type":"education","lineage":["https://openalex.org/I4210146715"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Rameshwar U. Kadam","raw_affiliation_strings":["Centre of Pharmacoinformatics and Department of Biotechnology, National Institute of Pharmaceutical Education and Research, Sector 67, S. A. S. Nagar, Punjab 160062, India"],"affiliations":[{"raw_affiliation_string":"Centre of Pharmacoinformatics and Department of Biotechnology, National Institute of Pharmaceutical Education and Research, Sector 67, S. A. S. Nagar, Punjab 160062, India","institution_ids":["https://openalex.org/I4210146715"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035827860","display_name":"Amol V. Shivange","orcid":"https://orcid.org/0000-0002-4169-2969"},"institutions":[{"id":"https://openalex.org/I4210146715","display_name":"National Institute of Pharmaceutical Education and Research","ror":"https://ror.org/040dgqr26","country_code":"IN","type":"education","lineage":["https://openalex.org/I4210146715"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Amol V. Shivange","raw_affiliation_strings":["Centre of Pharmacoinformatics and Department of Biotechnology, National Institute of Pharmaceutical Education and Research, Sector 67, S. A. S. Nagar, Punjab 160062, India"],"affiliations":[{"raw_affiliation_string":"Centre of Pharmacoinformatics and Department of Biotechnology, National Institute of Pharmaceutical Education and Research, Sector 67, S. A. S. Nagar, Punjab 160062, India","institution_ids":["https://openalex.org/I4210146715"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5002288405","display_name":"Nilanjan Roy","orcid":"https://orcid.org/0000-0001-8788-7350"},"institutions":[{"id":"https://openalex.org/I4210146715","display_name":"National Institute of Pharmaceutical Education and Research","ror":"https://ror.org/040dgqr26","country_code":"IN","type":"education","lineage":["https://openalex.org/I4210146715"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Nilanjan Roy","raw_affiliation_strings":["Centre of Pharmacoinformatics and Department of Biotechnology, National Institute of Pharmaceutical Education and Research, Sector 67, S. A. S. Nagar, Punjab 160062, India"],"affiliations":[{"raw_affiliation_string":"Centre of Pharmacoinformatics and Department of Biotechnology, National Institute of Pharmaceutical Education and Research, Sector 67, S. A. S. Nagar, Punjab 160062, India","institution_ids":["https://openalex.org/I4210146715"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5061423970"],"corresponding_institution_ids":["https://openalex.org/I4210146715"],"apc_list":null,"apc_paid":null,"fwci":0.7089,"has_fulltext":false,"cited_by_count":8,"citation_normalized_percentile":{"value":0.75177141,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"47","issue":"3","first_page":"1215","last_page":"1224"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10120","display_name":"Bacterial Genetics and Biotechnology","score":0.9973999857902527,"subfield":{"id":"https://openalex.org/subfields/1311","display_name":"Genetics"},"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/T10120","display_name":"Bacterial Genetics and Biotechnology","score":0.9973999857902527,"subfield":{"id":"https://openalex.org/subfields/1311","display_name":"Genetics"},"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/T12505","display_name":"Peptidase Inhibition and Analysis","score":0.9962999820709229,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"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/T10521","display_name":"RNA and protein synthesis mechanisms","score":0.9959999918937683,"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/pseudomonas-aeruginosa","display_name":"Pseudomonas aeruginosa","score":0.8368642926216125},{"id":"https://openalex.org/keywords/escherichia-coli","display_name":"Escherichia coli","score":0.786636233329773},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.47405144572257996},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.45238518714904785},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.4340147376060486},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.42503905296325684},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.3289915919303894},{"id":"https://openalex.org/keywords/microbiology","display_name":"Microbiology","score":0.3253386318683624},{"id":"https://openalex.org/keywords/bacteria","display_name":"Bacteria","score":0.2049194574356079},{"id":"https://openalex.org/keywords/genetics","display_name":"Genetics","score":0.18305104970932007},{"id":"https://openalex.org/keywords/gene","display_name":"Gene","score":0.15229836106300354},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.08122745156288147}],"concepts":[{"id":"https://openalex.org/C2777637488","wikidata":"https://www.wikidata.org/wiki/Q31856","display_name":"Pseudomonas aeruginosa","level":3,"score":0.8368642926216125},{"id":"https://openalex.org/C547475151","wikidata":"https://www.wikidata.org/wiki/Q25419","display_name":"Escherichia coli","level":3,"score":0.786636233329773},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.47405144572257996},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.45238518714904785},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.4340147376060486},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.42503905296325684},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.3289915919303894},{"id":"https://openalex.org/C89423630","wikidata":"https://www.wikidata.org/wiki/Q7193","display_name":"Microbiology","level":1,"score":0.3253386318683624},{"id":"https://openalex.org/C523546767","wikidata":"https://www.wikidata.org/wiki/Q10876","display_name":"Bacteria","level":2,"score":0.2049194574356079},{"id":"https://openalex.org/C54355233","wikidata":"https://www.wikidata.org/wiki/Q7162","display_name":"Genetics","level":1,"score":0.18305104970932007},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.15229836106300354},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.08122745156288147},{"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":false},{"descriptor_ui":"D000581","descriptor_name":"Amidohydrolases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D000581","descriptor_name":"Amidohydrolases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D000595","descriptor_name":"Amino Acid Sequence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000595","descriptor_name":"Amino Acid Sequence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000595","descriptor_name":"Amino Acid Sequence","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":"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":"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":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci6004806","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci6004806","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:17441707","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/17441707","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":[{"display_name":"Clean water and sanitation","score":0.4099999964237213,"id":"https://metadata.un.org/sdg/6"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":42,"referenced_works":["https://openalex.org/W1559225650","https://openalex.org/W1560794427","https://openalex.org/W1580202151","https://openalex.org/W1650728208","https://openalex.org/W1820763871","https://openalex.org/W1858299106","https://openalex.org/W1895129045","https://openalex.org/W1969886816","https://openalex.org/W1983292094","https://openalex.org/W1986191025","https://openalex.org/W2000043453","https://openalex.org/W2000786667","https://openalex.org/W2004362799","https://openalex.org/W2015096214","https://openalex.org/W2015147613","https://openalex.org/W2017800476","https://openalex.org/W2020692502","https://openalex.org/W2024723810","https://openalex.org/W2026084571","https://openalex.org/W2038266724","https://openalex.org/W2041265849","https://openalex.org/W2054762986","https://openalex.org/W2055043387","https://openalex.org/W2057854589","https://openalex.org/W2058713270","https://openalex.org/W2071486470","https://openalex.org/W2074231493","https://openalex.org/W2075327284","https://openalex.org/W2077973224","https://openalex.org/W2083704388","https://openalex.org/W2090262764","https://openalex.org/W2095353568","https://openalex.org/W2104367605","https://openalex.org/W2114197590","https://openalex.org/W2130479394","https://openalex.org/W2139861245","https://openalex.org/W2142692636","https://openalex.org/W2152193238","https://openalex.org/W2160317830","https://openalex.org/W2173272774","https://openalex.org/W2333245418","https://openalex.org/W2414887620"],"related_works":["https://openalex.org/W2360987025","https://openalex.org/W3023152742","https://openalex.org/W4245706310","https://openalex.org/W2122116421","https://openalex.org/W3024947463","https://openalex.org/W1871536500","https://openalex.org/W2171660964","https://openalex.org/W2764329203","https://openalex.org/W2107741098","https://openalex.org/W2050917233"],"abstract_inverted_index":{"Although":[0],"Escherichia":[1],"coli":[2,13,80,130],"and":[3,9,72,81,155],"Pseudomonas":[4],"aeruginosa":[5,20,83,103],"LpxC":[6,14,84,104,109,165],"share":[7],"sequence":[8],"functional":[10],"similarity,":[11],"E.":[12,79,129],"inhibitiors":[15],"are":[16,114],"ineffective":[17],"against":[18,167],"P.":[19,82,102],"LpxC.":[21,131],"It":[22],"was":[23],"earlier":[24],"speculated":[25],"that":[26,47,107],"inactivity":[27,49],"of":[28,54,78,94,100,143,151],"the":[29,48,58,91,101,108,139,144,149],"inhibitors":[30,113,145,166],"is":[31,50],"due":[32,51],"to":[33,52,56,85,116,128],"intrinsic":[34,62],"resistance":[35],"possibly":[36],"mediated":[37],"by":[38],"efflux":[39],"pumps.":[40],"However,":[41],"a":[42,70],"recent":[43],"study":[44],"has":[45,118],"documented":[46],"failure":[53],"inhibitor(s)":[55],"inhibit":[57],"enzyme":[59],"rather":[60],"then":[61],"resistance.":[63],"In":[64],"this":[65,168],"study,":[66],"we":[67],"carried":[68],"out":[69],"surface":[71,98],"cavity-depth-based":[73],"analysis":[74,99],"on":[75],"homology":[76],"models":[77],"get":[86],"some":[87],"new":[88],"insights":[89],"into":[90],"ligand-binding":[92],"features":[93],"these":[95],"enzymes.":[96],"The":[97],"model":[105],"suggested":[106],"catalytic":[110],"domain":[111],"(where":[112],"supposed":[115],"bind)":[117],"several":[119],"minor":[120],"but":[121],"potentially":[122],"important":[123],"structural":[124],"differences":[125,158],"as":[126],"compared":[127],"Molecular":[132],"docking":[133],"studies":[134],"which":[135],"could":[136],"distinguish":[137],"between":[138],"reported":[140],"receptor":[141],"affinities":[142],"additionally":[146],"helped":[147],"in":[148],"identification":[150],"key":[152],"binding-site":[153],"residues":[154],"interactions.":[156],"These":[157],"can":[159],"be":[160],"exploited":[161],"for":[162],"designing":[163],"broad-spectrum":[164],"target.":[169]},"counts_by_year":[{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2013,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2016-06-24T00:00:00"}
