{"id":"https://openalex.org/W4385379860","doi":"https://doi.org/10.1021/acs.jcim.3c00516","title":"Fighting Antimicrobial Resistance: Insights on How the <i>Staphylococcus aureus</i> NorA Efflux Pump Recognizes 2-Phenylquinoline Inhibitors by Supervised Molecular Dynamics (SuMD) and Molecular Docking Simulations","display_name":"Fighting Antimicrobial Resistance: Insights on How the <i>Staphylococcus aureus</i> NorA Efflux Pump Recognizes 2-Phenylquinoline Inhibitors by Supervised Molecular Dynamics (SuMD) and Molecular Docking Simulations","publication_year":2023,"publication_date":"2023-07-29","ids":{"openalex":"https://openalex.org/W4385379860","doi":"https://doi.org/10.1021/acs.jcim.3c00516","pmid":"https://pubmed.ncbi.nlm.nih.gov/37515548"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c00516","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00516","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","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":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/acs.jcim.3c00516","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5057464968","display_name":"Deborah Palazzotti","orcid":"https://orcid.org/0000-0002-1687-4285"},"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":"Deborah Palazzotti","raw_affiliation_strings":["Department of Pharmaceutical Sciences, Department of Excellence 2018\u22122022, University of Perugia, Via del Liceo, 1, 06123 Perugia, Italy"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Sciences, Department of Excellence 2018\u22122022, University of Perugia, Via del Liceo, 1, 06123 Perugia, Italy","institution_ids":["https://openalex.org/I27483092"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001818513","display_name":"Tommaso Felicetti","orcid":"https://orcid.org/0000-0001-9369-8564"},"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":"Tommaso Felicetti","raw_affiliation_strings":["Department of Pharmaceutical Sciences, Department of Excellence 2018\u22122022, University of Perugia, Via del Liceo, 1, 06123 Perugia, Italy"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Sciences, Department of Excellence 2018\u22122022, University of Perugia, Via del Liceo, 1, 06123 Perugia, Italy","institution_ids":["https://openalex.org/I27483092"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5057923752","display_name":"Stefano Sabatini","orcid":"https://orcid.org/0000-0003-0971-3536"},"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":"Stefano Sabatini","raw_affiliation_strings":["Department of Pharmaceutical Sciences, Department of Excellence 2018\u22122022, University of Perugia, Via del Liceo, 1, 06123 Perugia, Italy"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Sciences, Department of Excellence 2018\u22122022, University of Perugia, Via del Liceo, 1, 06123 Perugia, Italy","institution_ids":["https://openalex.org/I27483092"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008583952","display_name":"Stefano Moro","orcid":"https://orcid.org/0000-0002-7514-3802"},"institutions":[{"id":"https://openalex.org/I138689650","display_name":"University of Padua","ror":"https://ror.org/00240q980","country_code":"IT","type":"education","lineage":["https://openalex.org/I138689650"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Stefano Moro","raw_affiliation_strings":["Molecular Modeling Section (MMS), Department of Pharmaceutical and Pharmacological Sciences, University of Padova, via Marzolo 5, 35131 Padova, Italy"],"affiliations":[{"raw_affiliation_string":"Molecular Modeling Section (MMS), Department of Pharmaceutical and Pharmacological Sciences, University of Padova, via Marzolo 5, 35131 Padova, Italy","institution_ids":["https://openalex.org/I138689650"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013762333","display_name":"Maria Letizia Barreca","orcid":"https://orcid.org/0000-0003-3530-5042"},"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":"Maria Letizia Barreca","raw_affiliation_strings":["Department of Pharmaceutical Sciences, Department of Excellence 2018\u22122022, University of Perugia, Via del Liceo, 1, 06123 Perugia, Italy"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Sciences, Department of Excellence 2018\u22122022, University of Perugia, Via del Liceo, 1, 06123 Perugia, Italy","institution_ids":["https://openalex.org/I27483092"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090674819","display_name":"Mattia Sturlese","orcid":"https://orcid.org/0000-0003-3944-0313"},"institutions":[{"id":"https://openalex.org/I138689650","display_name":"University of Padua","ror":"https://ror.org/00240q980","country_code":"IT","type":"education","lineage":["https://openalex.org/I138689650"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Mattia Sturlese","raw_affiliation_strings":["Molecular Modeling Section (MMS), Department of Pharmaceutical and Pharmacological Sciences, University of Padova, via Marzolo 5, 35131 Padova, Italy"],"affiliations":[{"raw_affiliation_string":"Molecular Modeling Section (MMS), Department of Pharmaceutical and Pharmacological Sciences, University of Padova, via Marzolo 5, 35131 Padova, Italy","institution_ids":["https://openalex.org/I138689650"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5058320949","display_name":"Andrea Astolfi","orcid":"https://orcid.org/0000-0003-3337-2372"},"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":"Andrea Astolfi","raw_affiliation_strings":["Department of Pharmaceutical Sciences, Department of Excellence 2018\u22122022, University of Perugia, Via del Liceo, 1, 06123 Perugia, Italy"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Sciences, Department of Excellence 2018\u22122022, University of Perugia, Via del Liceo, 1, 06123 Perugia, Italy","institution_ids":["https://openalex.org/I27483092"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5058320949","https://openalex.org/A5090674819"],"corresponding_institution_ids":["https://openalex.org/I138689650","https://openalex.org/I27483092"],"apc_list":null,"apc_paid":null,"fwci":4.835,"has_fulltext":true,"cited_by_count":25,"citation_normalized_percentile":{"value":0.96142604,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":100},"biblio":{"volume":"63","issue":"15","first_page":"4875","last_page":"4887"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10195","display_name":"Antimicrobial Resistance in Staphylococcus","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/2725","display_name":"Infectious Diseases"},"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/T10195","display_name":"Antimicrobial Resistance in Staphylococcus","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/2725","display_name":"Infectious Diseases"},"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/T10147","display_name":"Antibiotic Resistance in Bacteria","score":0.9994000196456909,"subfield":{"id":"https://openalex.org/subfields/1313","display_name":"Molecular Medicine"},"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/T13454","display_name":"Phenothiazines and Benzothiazines Synthesis and Activities","score":0.991100013256073,"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/efflux","display_name":"Efflux","score":0.963442325592041},{"id":"https://openalex.org/keywords/staphylococcus-aureus","display_name":"Staphylococcus aureus","score":0.7248263359069824},{"id":"https://openalex.org/keywords/antibiotic-resistance","display_name":"Antibiotic resistance","score":0.6125473380088806},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.5589007139205933},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5425605773925781},{"id":"https://openalex.org/keywords/antimicrobial","display_name":"Antimicrobial","score":0.5355636477470398},{"id":"https://openalex.org/keywords/antibiotics","display_name":"Antibiotics","score":0.44869402050971985},{"id":"https://openalex.org/keywords/drug-resistance","display_name":"Drug resistance","score":0.44637805223464966},{"id":"https://openalex.org/keywords/microbiology","display_name":"Microbiology","score":0.38428759574890137},{"id":"https://openalex.org/keywords/bacteria","display_name":"Bacteria","score":0.3818262815475464},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.3099416494369507},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.3071323037147522},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.09390032291412354},{"id":"https://openalex.org/keywords/genetics","display_name":"Genetics","score":0.07199341058731079}],"concepts":[{"id":"https://openalex.org/C200082930","wikidata":"https://www.wikidata.org/wiki/Q22327148","display_name":"Efflux","level":2,"score":0.963442325592041},{"id":"https://openalex.org/C2779489039","wikidata":"https://www.wikidata.org/wiki/Q188121","display_name":"Staphylococcus aureus","level":3,"score":0.7248263359069824},{"id":"https://openalex.org/C94665300","wikidata":"https://www.wikidata.org/wiki/Q63391344","display_name":"Antibiotic resistance","level":3,"score":0.6125473380088806},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5589007139205933},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5425605773925781},{"id":"https://openalex.org/C4937899","wikidata":"https://www.wikidata.org/wiki/Q68541106","display_name":"Antimicrobial","level":2,"score":0.5355636477470398},{"id":"https://openalex.org/C501593827","wikidata":"https://www.wikidata.org/wiki/Q12187","display_name":"Antibiotics","level":2,"score":0.44869402050971985},{"id":"https://openalex.org/C114851261","wikidata":"https://www.wikidata.org/wiki/Q12147416","display_name":"Drug resistance","level":2,"score":0.44637805223464966},{"id":"https://openalex.org/C89423630","wikidata":"https://www.wikidata.org/wiki/Q7193","display_name":"Microbiology","level":1,"score":0.38428759574890137},{"id":"https://openalex.org/C523546767","wikidata":"https://www.wikidata.org/wiki/Q10876","display_name":"Bacteria","level":2,"score":0.3818262815475464},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.3099416494369507},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.3071323037147522},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.09390032291412354},{"id":"https://openalex.org/C54355233","wikidata":"https://www.wikidata.org/wiki/Q7162","display_name":"Genetics","level":1,"score":0.07199341058731079},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000900","descriptor_name":"Anti-Bacterial Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000900","descriptor_name":"Anti-Bacterial Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000900","descriptor_name":"Anti-Bacterial Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000900","descriptor_name":"Anti-Bacterial Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000900","descriptor_name":"Anti-Bacterial Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000900","descriptor_name":"Anti-Bacterial Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D001426","descriptor_name":"Bacterial Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001426","descriptor_name":"Bacterial Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001426","descriptor_name":"Bacterial Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002939","descriptor_name":"Ciprofloxacin","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D002939","descriptor_name":"Ciprofloxacin","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D002939","descriptor_name":"Ciprofloxacin","qualifier_ui":"Q000494","qualifier_name":"pharmacology","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":"D008826","descriptor_name":"Microbial Sensitivity Tests","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008826","descriptor_name":"Microbial Sensitivity Tests","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008826","descriptor_name":"Microbial Sensitivity Tests","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011804","descriptor_name":"Quinolines","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013203","descriptor_name":"Staphylococcal Infections","qualifier_ui":"Q000382","qualifier_name":"microbiology","is_major_topic":true},{"descriptor_ui":"D013203","descriptor_name":"Staphylococcal Infections","qualifier_ui":"Q000382","qualifier_name":"microbiology","is_major_topic":true},{"descriptor_ui":"D013203","descriptor_name":"Staphylococcal Infections","qualifier_ui":"Q000382","qualifier_name":"microbiology","is_major_topic":true},{"descriptor_ui":"D013211","descriptor_name":"Staphylococcus aureus","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013211","descriptor_name":"Staphylococcus aureus","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013211","descriptor_name":"Staphylococcus aureus","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020285","descriptor_name":"Cryoelectron Microscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020285","descriptor_name":"Cryoelectron Microscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020285","descriptor_name":"Cryoelectron Microscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D024881","descriptor_name":"Drug Resistance, Bacterial","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D024881","descriptor_name":"Drug Resistance, Bacterial","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D024881","descriptor_name":"Drug Resistance, Bacterial","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":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}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.3c00516","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00516","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:37515548","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37515548","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:pubmedcentral.nih.gov:10428217","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10428217","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10428217/pdf/ci3c00516.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"},{"id":"pmh:oai:www.research.unipd.it:11577/3504003","is_oa":true,"landing_page_url":"https://hdl.handle.net/11577/3504003","pdf_url":"https://www.research.unipd.it/bitstream/11577/3504003/1/2023_palazzotti-et-al-2023-fighting-antimicrobial-resistance-insights-on-how-the-staphylococcus-aureus-nora-efflux-pump.pdf","source":{"id":"https://openalex.org/S4377196283","display_name":"Research Padua  Archive (University of Padua)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I138689650","host_organization_name":"University of Padua","host_organization_lineage":["https://openalex.org/I138689650"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.3c00516","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00516","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.6499999761581421,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"awards":[{"id":"https://openalex.org/G7285817237","display_name":null,"funder_award_id":"ECS00000041","funder_id":"https://openalex.org/F4320321873","funder_display_name":"Ministero dell\u2019Istruzione, dell\u2019Universit\u00e0 e della Ricerca"},{"id":"https://openalex.org/G903117326","display_name":null,"funder_award_id":"ECS00000041","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"}],"funders":[{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320321873","display_name":"Ministero dell\u2019Istruzione, dell\u2019Universit\u00e0 e della Ricerca","ror":"https://ror.org/0166hxq48"},{"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":63,"referenced_works":["https://openalex.org/W1595350250","https://openalex.org/W1878404532","https://openalex.org/W1985588649","https://openalex.org/W1992928036","https://openalex.org/W2005548299","https://openalex.org/W2009423060","https://openalex.org/W2011201847","https://openalex.org/W2021996821","https://openalex.org/W2029667189","https://openalex.org/W2031440270","https://openalex.org/W2064889319","https://openalex.org/W2068017011","https://openalex.org/W2069814511","https://openalex.org/W2070753604","https://openalex.org/W2071127263","https://openalex.org/W2081183202","https://openalex.org/W2082586732","https://openalex.org/W2097390075","https://openalex.org/W2107705485","https://openalex.org/W2107869853","https://openalex.org/W2108638835","https://openalex.org/W2108949673","https://openalex.org/W2123681603","https://openalex.org/W2127897409","https://openalex.org/W2130479394","https://openalex.org/W2134836136","https://openalex.org/W2142343447","https://openalex.org/W2143482176","https://openalex.org/W2147988069","https://openalex.org/W2159355055","https://openalex.org/W2170643988","https://openalex.org/W2300011769","https://openalex.org/W2301660337","https://openalex.org/W2319292461","https://openalex.org/W2329061343","https://openalex.org/W2558631499","https://openalex.org/W2582772886","https://openalex.org/W2595851904","https://openalex.org/W2624041658","https://openalex.org/W2887767551","https://openalex.org/W2888400067","https://openalex.org/W2931403543","https://openalex.org/W2937446204","https://openalex.org/W2967091608","https://openalex.org/W2968002805","https://openalex.org/W2983188544","https://openalex.org/W3003383509","https://openalex.org/W3007347448","https://openalex.org/W3088771767","https://openalex.org/W3092712933","https://openalex.org/W3095385494","https://openalex.org/W3114735835","https://openalex.org/W3115824793","https://openalex.org/W3149898012","https://openalex.org/W3185215839","https://openalex.org/W3198767928","https://openalex.org/W4206677002","https://openalex.org/W4220842852","https://openalex.org/W4221079645","https://openalex.org/W4223897499","https://openalex.org/W4226250938","https://openalex.org/W4309666648","https://openalex.org/W4327679996"],"related_works":["https://openalex.org/W2044044282","https://openalex.org/W4294636674","https://openalex.org/W2501597952","https://openalex.org/W1971121351","https://openalex.org/W2278849149","https://openalex.org/W2602160643","https://openalex.org/W1995547459","https://openalex.org/W2418191988","https://openalex.org/W4224001527","https://openalex.org/W3029836679"],"abstract_inverted_index":{"The":[0,155],"superbug":[1],"<i>Staphylococcus":[2],"aureus</i>":[3,30,106],"(<i>S.":[4],"aureus</i>)":[5],"exhibits":[6],"several":[7],"resistance":[8,31],"mechanisms,":[9],"including":[10],"efflux":[11,23,46,84,137,150],"pumps,":[12],"that":[13],"strongly":[14],"contribute":[15],"to":[16,32,52,64,72,122,181],"antimicrobial":[17,183],"resistance.":[18,75,108,184],"In":[19,109],"particular,":[20],"the":[21,77,102,125,128,132,142,148,160,167,176],"NorA":[22,83,135,149],"pump":[24,47,85,138,151],"activity":[25],"is":[26],"associated":[27],"with":[28,92,141],"<i>S.":[29,105],"fluoroquinolone":[33],"antibiotics":[34],"(<i>e.g</i>.,":[35],"ciprofloxacin)":[36],"by":[37],"promoting":[38],"their":[39,62],"active":[40],"extrusion":[41],"from":[42],"cells.":[43],"Thus,":[44],"since":[45],"inhibitors":[48,139],"(EPIs)":[49],"are":[50],"able":[51],"increase":[53],"antibiotic":[54,107],"concentrations":[55],"in":[56,90,101],"bacteria":[57],"as":[58,60],"well":[59],"restore":[61],"susceptibility":[63],"these":[65],"agents,":[66],"they":[67],"represent":[68],"a":[69,98],"promising":[70],"strategy":[71],"counteract":[73],"bacterial":[74],"Additionally,":[76],"very":[78],"recent":[79],"release":[80],"of":[81,104,145,178],"two":[82],"cryo-electron":[86],"microscopy":[87],"(cryo-EM)":[88],"structures":[89],"complex":[91],"synthetic":[93],"antigen-binding":[94],"fragments":[95],"(Fabs)":[96],"represents":[97],"real":[99],"breakthrough":[100],"study":[103],"this":[110],"scenario,":[111],"supervised":[112],"molecular":[113,117,129],"dynamics":[114],"(SuMD)":[115],"and":[116,136,165],"docking":[118],"experiments":[119],"were":[120],"combined":[121],"investigate":[123],"for":[124,169],"first":[126],"time":[127],"mechanisms":[130],"driving":[131],"interaction":[133],"between":[134],"(EPIs),":[140],"ultimate":[143],"goal":[144],"elucidating":[146],"how":[147],"recognizes":[152],"its":[153],"inhibitors.":[154],"findings":[156],"provide":[157],"insights":[158],"into":[159],"dynamic":[161],"NorA-EPI":[162],"intermolecular":[163],"interactions":[164],"lay":[166],"groundwork":[168],"future":[170],"drug":[171],"discovery":[172],"efforts":[173],"aimed":[174],"at":[175],"identification":[177],"novel":[179],"molecules":[180],"fight":[182]},"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":12},{"year":2024,"cited_by_count":7}],"updated_date":"2026-04-04T08:04:53.788161","created_date":"2025-10-10T00:00:00"}