{"id":"https://openalex.org/W7204256936","doi":"https://doi.org/10.1007/s10822-026-00918-y","title":"Integrative chemical profiling combined with molecular docking, molecular dynamics simulations, ADMET, and DFT analysis reveal the anti-infective and antioxidant potential of Pulicaria incisa (Lam.) DC. essential oil supported by experimental validation","display_name":"Integrative chemical profiling combined with molecular docking, molecular dynamics simulations, ADMET, and DFT analysis reveal the anti-infective and antioxidant potential of Pulicaria incisa (Lam.) DC. essential oil supported by experimental validation","publication_year":2026,"publication_date":"2026-08-26","ids":{"openalex":"https://openalex.org/W7204256936","doi":"https://doi.org/10.1007/s10822-026-00918-y","pmid":"https://pubmed.ncbi.nlm.nih.gov/42645591"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-026-00918-y","doi":"https://doi.org/10.1007/s10822-026-00918-y","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-026-00918-y","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","doyens","jufo-1","medline","norway-1","poland-70","russia-white-list-1"],"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"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/A5071968866","display_name":"Mejdi Snoussi","orcid":"https://orcid.org/0000-0002-2309-2601","observed_orcids":["https://orcid.org/0000-0002-2309-2601"]},"institutions":[{"id":"https://openalex.org/I4210088963","display_name":"University of Ha'il","ror":"https://ror.org/013w98a82","country_code":"SA","type":"education","lineage":["https://openalex.org/I4210088963"]}],"countries":["SA"],"is_corresponding":true,"raw_author_name":"Mejdi Snoussi","raw_affiliation_strings":["Department of Biology, College of Science, University of Ha'il, P.O. Box 2440, 81451, Hail, Saudi Arabia. m.snoussi@uoh.edu.sa","Medical and Diagnostic Research Center, University of Ha'il, 55473, Ha'il, Saudi Arabia. m.snoussi@uoh.edu.sa"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biology, College of Science, University of Ha'il, P.O. Box 2440, 81451, Hail, Saudi Arabia. m.snoussi@uoh.edu.sa","institution_ids":["https://openalex.org/I4210088963"]},{"raw_affiliation_string":"Medical and Diagnostic Research Center, University of Ha'il, 55473, Ha'il, Saudi Arabia. m.snoussi@uoh.edu.sa","institution_ids":["https://openalex.org/I4210088963"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045203977","display_name":"Emira Noumi","orcid":"https://orcid.org/0000-0002-5919-1273","observed_orcids":["https://orcid.org/0000-0002-5919-1273"]},"institutions":[{"id":"https://openalex.org/I4210088963","display_name":"University of Ha'il","ror":"https://ror.org/013w98a82","country_code":"SA","type":"education","lineage":["https://openalex.org/I4210088963"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Emira Noumi","raw_affiliation_strings":["Department of Biology, College of Science, University of Ha'il, P.O. Box 2440, 81451, Hail, Saudi Arabia","Medical and Diagnostic Research Center, University of Ha'il, 55473, Ha'il, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biology, College of Science, University of Ha'il, P.O. Box 2440, 81451, Hail, Saudi Arabia","institution_ids":["https://openalex.org/I4210088963"]},{"raw_affiliation_string":"Medical and Diagnostic Research Center, University of Ha'il, 55473, Ha'il, Saudi Arabia","institution_ids":["https://openalex.org/I4210088963"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048669015","display_name":"Qusai Alsenani","orcid":"https://orcid.org/0000-0002-5002-8082","observed_orcids":["https://orcid.org/0000-0002-5002-8082"]},"institutions":[{"id":"https://openalex.org/I4210088963","display_name":"University of Ha'il","ror":"https://ror.org/013w98a82","country_code":"SA","type":"education","lineage":["https://openalex.org/I4210088963"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Qusai Alsenani","raw_affiliation_strings":["Department of Biology, College of Science, University of Ha'il, P.O. Box 2440, 81451, Hail, Saudi Arabia","Medical and Diagnostic Research Center, University of Ha'il, 55473, Ha'il, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biology, College of Science, University of Ha'il, P.O. Box 2440, 81451, Hail, Saudi Arabia","institution_ids":["https://openalex.org/I4210088963"]},{"raw_affiliation_string":"Medical and Diagnostic Research Center, University of Ha'il, 55473, Ha'il, Saudi Arabia","institution_ids":["https://openalex.org/I4210088963"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090469870","display_name":"Mohamed Khitouni","orcid":"https://orcid.org/0000-0001-5107-0197","observed_orcids":["https://orcid.org/0000-0001-5107-0197"]},"institutions":[{"id":"https://openalex.org/I156216236","display_name":"Qassim University","ror":"https://ror.org/01wsfe280","country_code":"SA","type":"education","lineage":["https://openalex.org/I156216236"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Mohamed Khitouni","raw_affiliation_strings":["Department of Chemistry, College of Science, Qassim University, 51452, Buraydah, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, College of Science, Qassim University, 51452, Buraydah, Saudi Arabia","institution_ids":["https://openalex.org/I156216236"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5148345148","display_name":"Waleed Barrak Alshammari","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210088963","display_name":"University of Ha'il","ror":"https://ror.org/013w98a82","country_code":"SA","type":"education","lineage":["https://openalex.org/I4210088963"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Waleed Barrak Alshammari","raw_affiliation_strings":["Department of Biology, College of Science, University of Ha'il, P.O. Box 2440, 81451, Hail, Saudi Arabia","Medical and Diagnostic Research Center, University of Ha'il, 55473, Ha'il, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biology, College of Science, University of Ha'il, P.O. Box 2440, 81451, Hail, Saudi Arabia","institution_ids":["https://openalex.org/I4210088963"]},{"raw_affiliation_string":"Medical and Diagnostic Research Center, University of Ha'il, 55473, Ha'il, Saudi Arabia","institution_ids":["https://openalex.org/I4210088963"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5060795690","display_name":"Mamdouh Alshammari","orcid":"https://orcid.org/0009-0007-7119-5043","observed_orcids":["https://orcid.org/0009-0007-7119-5043"]},"institutions":[{"id":"https://openalex.org/I4210088963","display_name":"University of Ha'il","ror":"https://ror.org/013w98a82","country_code":"SA","type":"education","lineage":["https://openalex.org/I4210088963"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Mamdouh Alshammari","raw_affiliation_strings":["Department of Biology, College of Science, University of Ha'il, P.O. Box 2440, 81451, Hail, Saudi Arabia","Medical and Diagnostic Research Center, University of Ha'il, 55473, Ha'il, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biology, College of Science, University of Ha'il, P.O. Box 2440, 81451, Hail, Saudi Arabia","institution_ids":["https://openalex.org/I4210088963"]},{"raw_affiliation_string":"Medical and Diagnostic Research Center, University of Ha'il, 55473, Ha'il, Saudi Arabia","institution_ids":["https://openalex.org/I4210088963"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070678346","display_name":"Mohd Adnan","orcid":"https://orcid.org/0000-0002-7080-6822","observed_orcids":["https://orcid.org/0000-0002-7080-6822","https://orcid.org/0009-0008-1189-8422","https://orcid.org/0009-0006-3007-2680"]},"institutions":[{"id":"https://openalex.org/I4210088963","display_name":"University of Ha'il","ror":"https://ror.org/013w98a82","country_code":"SA","type":"education","lineage":["https://openalex.org/I4210088963"]}],"countries":["SA"],"is_corresponding":false,"raw_author_name":"Mohd Adnan","raw_affiliation_strings":["Department of Biology, College of Science, University of Ha'il, P.O. Box 2440, 81451, Hail, Saudi Arabia","Medical and Diagnostic Research Center, University of Ha'il, 55473, Ha'il, Saudi Arabia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biology, College of Science, University of Ha'il, P.O. Box 2440, 81451, Hail, Saudi Arabia","institution_ids":["https://openalex.org/I4210088963"]},{"raw_affiliation_string":"Medical and Diagnostic Research Center, University of Ha'il, 55473, Ha'il, Saudi Arabia","institution_ids":["https://openalex.org/I4210088963"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5124741167","display_name":"Mitesh Patel","orcid":"https://orcid.org/0000-0002-9283-2124","observed_orcids":["https://orcid.org/0000-0002-9283-2124"]},"institutions":[{"id":"https://openalex.org/I3132999081","display_name":"Marwadi University","ror":"https://ror.org/030dn1812","country_code":"IN","type":"education","lineage":["https://openalex.org/I3132999081"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Mitesh Patel","raw_affiliation_strings":["Department of Computer Science and Bioscience, Faculty of Engineering and Technology, Marwadi University, Rajkot, Gujarat, 360003, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science and Bioscience, Faculty of Engineering and Technology, Marwadi University, Rajkot, Gujarat, 360003, India","institution_ids":["https://openalex.org/I3132999081"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5137598472","display_name":"Ozgur Ceylan","orcid":"https://orcid.org/0000-0002-1865-1093","observed_orcids":["https://orcid.org/0000-0002-1865-1093"]},"institutions":[{"id":"https://openalex.org/I79946792","display_name":"Mu\u011fla University","ror":"https://ror.org/05n2cz176","country_code":"TR","type":"education","lineage":["https://openalex.org/I79946792"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Ozgur Ceylan","raw_affiliation_strings":["Ula Ali Kocman Vocational School, Mugla SitkiKocman University, 48147, Mugla, Turkey"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Ula Ali Kocman Vocational School, Mugla SitkiKocman University, 48147, Mugla, Turkey","institution_ids":["https://openalex.org/I79946792"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008313664","display_name":"Karim Hosni","orcid":"https://orcid.org/0000-0003-0978-8378","observed_orcids":["https://orcid.org/0000-0003-0978-8378"]},"institutions":[{"id":"https://openalex.org/I4387153504","display_name":"Institut National de Recherches et d'Analyses Physico-chimiques","ror":"https://ror.org/01x4ctb78","country_code":"TN","type":"facility","lineage":["https://openalex.org/I4387153504"]}],"countries":["TN"],"is_corresponding":false,"raw_author_name":"Karim Hosni","raw_affiliation_strings":["Laboratoire des Substances Naturelles, Institut National de Recherche et d'Analyse Physico-Chimique (INRAP), Biotechpole de Sidi Thabet, 2020, Ariana, Tunisia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire des Substances Naturelles, Institut National de Recherche et d'Analyse Physico-Chimique (INRAP), Biotechpole de Sidi Thabet, 2020, Ariana, Tunisia","institution_ids":["https://openalex.org/I4387153504"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5103193675","display_name":"Adel Kadri","orcid":"https://orcid.org/0000-0003-4724-198X","observed_orcids":["https://orcid.org/0000-0003-4724-198X"]},"institutions":[{"id":"https://openalex.org/I142899784","display_name":"University of Sfax","ror":"https://ror.org/04d4sd432","country_code":"TN","type":"education","lineage":["https://openalex.org/I142899784"]},{"id":"https://openalex.org/I4405252705","display_name":"Faculty of Sciences of Sfax","ror":"https://ror.org/01thp0k37","country_code":"TN","type":"education","lineage":["https://openalex.org/I142899784","https://openalex.org/I4405252705"]},{"id":"https://openalex.org/I52207611","display_name":"Al Baha University","ror":"https://ror.org/0403jak37","country_code":"SA","type":"education","lineage":["https://openalex.org/I52207611"]}],"countries":["SA","TN"],"is_corresponding":true,"raw_author_name":"Adel Kadri","raw_affiliation_strings":["Department of Chemistry, Faculty of Science, Al-Baha University, 65527, Al-Baha, Saudi Arabia. lukadel@yahoo.fr","Faculty of Science of Sfax, Department of Chemistry, Sfax University, B.P. 1171, 3000, Sfax, Tunisia. lukadel@yahoo.fr"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Faculty of Science, Al-Baha University, 65527, Al-Baha, Saudi Arabia. lukadel@yahoo.fr","institution_ids":["https://openalex.org/I52207611"]},{"raw_affiliation_string":"Faculty of Science of Sfax, Department of Chemistry, Sfax University, B.P. 1171, 3000, Sfax, Tunisia. lukadel@yahoo.fr","institution_ids":["https://openalex.org/I142899784","https://openalex.org/I4405252705"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5071968866","https://openalex.org/A5103193675"],"corresponding_institution_ids":["https://openalex.org/I142899784","https://openalex.org/I4210088963","https://openalex.org/I4405252705","https://openalex.org/I52207611"],"apc_list":{"value":4190,"currency":"USD","value_usd":4190},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"40","issue":"1","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10225","display_name":"Essential Oils and Antimicrobial Activity","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/1106","display_name":"Food Science"},"field":{"id":"https://openalex.org/fields/11","display_name":"Agricultural and Biological Sciences"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10225","display_name":"Essential Oils and Antimicrobial Activity","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/1106","display_name":"Food Science"},"field":{"id":"https://openalex.org/fields/11","display_name":"Agricultural and Biological Sciences"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10593","display_name":"Bacterial biofilms and quorum sensing","score":0.00019999999494757503,"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/T11065","display_name":"Insect Pest Control Strategies","score":0.0,"subfield":{"id":"https://openalex.org/subfields/1110","display_name":"Plant Science"},"field":{"id":"https://openalex.org/fields/11","display_name":"Agricultural and Biological Sciences"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/essential-oils","display_name":"essential oils","score":0.9409999847412109},{"id":"https://openalex.org/keywords/anti-infective-activity","display_name":"anti-infective activity","score":0.8069999814033508},{"id":"https://openalex.org/keywords/antimicrobial-activity","display_name":"antimicrobial activity","score":0.8259999752044678},{"id":"https://openalex.org/keywords/antibiofilm-activity","display_name":"antibiofilm activity","score":0.8920000195503235},{"id":"https://openalex.org/keywords/anti-quorum-sensing","display_name":"anti-quorum sensing","score":0.9319999814033508},{"id":"https://openalex.org/keywords/anti-virulence-activity","display_name":"anti-virulence activity","score":0.777999997138977},{"id":"https://openalex.org/keywords/eskape-pathogens","display_name":"ESKAPE pathogens","score":0.7369999885559082},{"id":"https://openalex.org/keywords/fish-pathogens","display_name":"fish pathogens","score":0.7310000061988831},{"id":"https://openalex.org/keywords/shellfish-pathogens","display_name":"shellfish pathogens","score":0.7540000081062317},{"id":"https://openalex.org/keywords/vibrio-alginolyticus","display_name":"Vibrio alginolyticus","score":0.8930000066757202},{"id":"https://openalex.org/keywords/staphylococcus-aureus","display_name":"Staphylococcus aureus","score":0.9259999990463257},{"id":"https://openalex.org/keywords/bacillus-subtilis","display_name":"Bacillus subtilis","score":0.9279999732971191},{"id":"https://openalex.org/keywords/candida-albicans","display_name":"Candida albicans","score":0.9990000128746033},{"id":"https://openalex.org/keywords/pseudomonas-aeruginosa","display_name":"Pseudomonas aeruginosa","score":0.8740000128746033},{"id":"https://openalex.org/keywords/limonene-oxide","display_name":"limonene oxide","score":0.6859999895095825},{"id":"https://openalex.org/keywords/oxygenated-monoterpenes","display_name":"oxygenated monoterpenes","score":0.9290000200271606},{"id":"https://openalex.org/keywords/antioxidant-activity","display_name":"antioxidant activity","score":0.8270000219345093}],"concepts":[{"id":"https://openalex.org/C2777916119","wikidata":"https://www.wikidata.org/wiki/Q3498295","display_name":"Chromobacterium violaceum","level":5,"score":0.7634000182151794},{"id":"https://openalex.org/C4937899","wikidata":"https://www.wikidata.org/wiki/Q68541106","display_name":"Antimicrobial","level":2,"score":0.7098000049591064},{"id":"https://openalex.org/C2781427627","wikidata":"https://www.wikidata.org/wiki/Q410503","display_name":"Pyocyanin","level":5,"score":0.6827999949455261},{"id":"https://openalex.org/C186380895","wikidata":"https://www.wikidata.org/wiki/Q2258085","display_name":"Swarming motility","level":5,"score":0.651199996471405},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5676000118255615},{"id":"https://openalex.org/C2777272437","wikidata":"https://www.wikidata.org/wiki/Q131238","display_name":"Bacillus subtilis","level":3,"score":0.5349000096321106},{"id":"https://openalex.org/C2777278459","wikidata":"https://www.wikidata.org/wiki/Q170885","display_name":"Essential oil","level":2,"score":0.4839000105857849},{"id":"https://openalex.org/C2779489039","wikidata":"https://www.wikidata.org/wiki/Q188121","display_name":"Staphylococcus aureus","level":3,"score":0.4745999872684479},{"id":"https://openalex.org/C2778004101","wikidata":"https://www.wikidata.org/wiki/Q133948","display_name":"Antioxidant","level":2,"score":0.4465000033378601},{"id":"https://openalex.org/C2986274086","wikidata":"https://www.wikidata.org/wiki/Q199678","display_name":"Ascorbic acid","level":2,"score":0.4140999913215637},{"id":"https://openalex.org/C2781401929","wikidata":"https://www.wikidata.org/wiki/Q5205953","display_name":"DPPH","level":3,"score":0.40299999713897705},{"id":"https://openalex.org/C2780917455","wikidata":"https://www.wikidata.org/wiki/Q310443","display_name":"Candida albicans","level":2,"score":0.38040000200271606},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.3668999969959259},{"id":"https://openalex.org/C58123911","wikidata":"https://www.wikidata.org/wiki/Q467410","display_name":"Biofilm","level":3,"score":0.33160001039505005},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3312000036239624},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.32019999623298645},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.30660000443458557},{"id":"https://openalex.org/C89423630","wikidata":"https://www.wikidata.org/wiki/Q7193","display_name":"Microbiology","level":1,"score":0.3019999861717224},{"id":"https://openalex.org/C201399114","wikidata":"https://www.wikidata.org/wiki/Q898401","display_name":"Lipophilicity","level":2,"score":0.29820001125335693},{"id":"https://openalex.org/C2776134268","wikidata":"https://www.wikidata.org/wiki/Q278809","display_name":"Limonene","level":3,"score":0.2980000078678131},{"id":"https://openalex.org/C2776154503","wikidata":"https://www.wikidata.org/wiki/Q753490","display_name":"Vibrio","level":3,"score":0.2676999866962433},{"id":"https://openalex.org/C2780183148","wikidata":"https://www.wikidata.org/wiki/Q21099571","display_name":"Lipid II","level":4,"score":0.26579999923706055},{"id":"https://openalex.org/C2779337610","wikidata":"https://www.wikidata.org/wiki/Q415663","display_name":"Prodigiosin","level":5,"score":0.2547999918460846},{"id":"https://openalex.org/C2780437130","wikidata":"https://www.wikidata.org/wiki/Q903525","display_name":"Decanal","level":2,"score":0.25040000677108765}],"mesh":[{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000890","descriptor_name":"Anti-Infective Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000890","descriptor_name":"Anti-Infective Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000975","descriptor_name":"Antioxidants","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000975","descriptor_name":"Antioxidants","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D008401","descriptor_name":"Gas Chromatography-Mass Spectrometry","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":"D009822","descriptor_name":"Oils, Volatile","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D009822","descriptor_name":"Oils, Volatile","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D018441","descriptor_name":"Biofilms","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D053038","descriptor_name":"Quorum Sensing","qualifier_ui":"Q000187","qualifier_name":"drug effects","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}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-026-00918-y","doi":"https://doi.org/10.1007/s10822-026-00918-y","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-026-00918-y","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","doyens","jufo-1","medline","norway-1","poland-70","russia-white-list-1"],"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:42645591","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/42645591","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,"listed_in":[],"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 computer-aided molecular design","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.5683000087738037,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":98,"referenced_works":["https://openalex.org/W1964702198","https://openalex.org/W1968359398","https://openalex.org/W1974507458","https://openalex.org/W1977541245","https://openalex.org/W1983200428","https://openalex.org/W2002069786","https://openalex.org/W2011123758","https://openalex.org/W2014654186","https://openalex.org/W2031596719","https://openalex.org/W2052252525","https://openalex.org/W2078568855","https://openalex.org/W2084862637","https://openalex.org/W2088755507","https://openalex.org/W2115910209","https://openalex.org/W2116333779","https://openalex.org/W2121903116","https://openalex.org/W2136001722","https://openalex.org/W2138779519","https://openalex.org/W2343503409","https://openalex.org/W2572512398","https://openalex.org/W2610746764","https://openalex.org/W2620998958","https://openalex.org/W2724984459","https://openalex.org/W2746546304","https://openalex.org/W2894740135","https://openalex.org/W2969430606","https://openalex.org/W2974879367","https://openalex.org/W2977581149","https://openalex.org/W2992296049","https://openalex.org/W3001131767","https://openalex.org/W3016598583","https://openalex.org/W3036598441","https://openalex.org/W3045240522","https://openalex.org/W3083956305","https://openalex.org/W3092236461","https://openalex.org/W3094013911","https://openalex.org/W3111482136","https://openalex.org/W3118904292","https://openalex.org/W3125717368","https://openalex.org/W3128506822","https://openalex.org/W3128616889","https://openalex.org/W3132575808","https://openalex.org/W3152819161","https://openalex.org/W3172442066","https://openalex.org/W3198895059","https://openalex.org/W3210240836","https://openalex.org/W4205178200","https://openalex.org/W4206289065","https://openalex.org/W4206677002","https://openalex.org/W4224301284","https://openalex.org/W4234985631","https://openalex.org/W4281614600","https://openalex.org/W4285742060","https://openalex.org/W4293770132","https://openalex.org/W4296365909","https://openalex.org/W4297198676","https://openalex.org/W4304185384","https://openalex.org/W4306936952","https://openalex.org/W4307468223","https://openalex.org/W4307633705","https://openalex.org/W4311378831","https://openalex.org/W4312186359","https://openalex.org/W4312205742","https://openalex.org/W4323653031","https://openalex.org/W4377041397","https://openalex.org/W4377984943","https://openalex.org/W4378741382","https://openalex.org/W4385271058","https://openalex.org/W4385282971","https://openalex.org/W4385394234","https://openalex.org/W4386838327","https://openalex.org/W4386864881","https://openalex.org/W4388139208","https://openalex.org/W4388228961","https://openalex.org/W4388370033","https://openalex.org/W4388859355","https://openalex.org/W4391927599","https://openalex.org/W4392349824","https://openalex.org/W4394574118","https://openalex.org/W4400952699","https://openalex.org/W4401902198","https://openalex.org/W4402557213","https://openalex.org/W4403745381","https://openalex.org/W4404057778","https://openalex.org/W4404663387","https://openalex.org/W4407830271","https://openalex.org/W4408164825","https://openalex.org/W4410396810","https://openalex.org/W4412506743","https://openalex.org/W4413346338","https://openalex.org/W4414167684","https://openalex.org/W4417070550","https://openalex.org/W4417071618","https://openalex.org/W7118834752","https://openalex.org/W7127578153","https://openalex.org/W7153292394","https://openalex.org/W7161015937","https://openalex.org/W7162320974"],"related_works":["https://openalex.org/W3043360659","https://openalex.org/W4388859355","https://openalex.org/W3081142864","https://openalex.org/W4392745369","https://openalex.org/W4415069797","https://openalex.org/W4403581120","https://openalex.org/W7084045263","https://openalex.org/W4394858499","https://openalex.org/W4388370033","https://openalex.org/W7147694742"],"abstract_inverted_index":null,"counts_by_year":[],"updated_date":"2026-11-12T12:28:57.059296","created_date":"2026-08-27T00:00:00"}