{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T17:21:32Z","timestamp":1786987292918,"version":"3.56.0"},"reference-count":73,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2026,6,1]],"date-time":"2026-06-01T00:00:00Z","timestamp":1780272000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2026,6,1]],"date-time":"2026-06-01T00:00:00Z","timestamp":1780272000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2026,6,1]],"date-time":"2026-06-01T00:00:00Z","timestamp":1780272000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2026,6,1]],"date-time":"2026-06-01T00:00:00Z","timestamp":1780272000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,6,1]],"date-time":"2026-06-01T00:00:00Z","timestamp":1780272000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2026,6,1]],"date-time":"2026-06-01T00:00:00Z","timestamp":1780272000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,6,1]],"date-time":"2026-06-01T00:00:00Z","timestamp":1780272000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100004054","name":"King Abdulaziz University","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100004054","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100019725","name":"Deanship of Scientific Research, Prince Sattam bin Abdulaziz University","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100019725","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100011821","name":"Ministry of Education - Kingdom of Saudi Arabia","doi-asserted-by":"publisher","award":["457\\u2013130\\u20132025"],"award-info":[{"award-number":["457\\u2013130\\u20132025"]}],"id":[{"id":"10.13039\/501100011821","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Computational Biology and Chemistry"],"published-print":{"date-parts":[[2026,6]]},"DOI":"10.1016\/j.compbiolchem.2026.108922","type":"journal-article","created":{"date-parts":[[2026,1,23]],"date-time":"2026-01-23T00:26:59Z","timestamp":1769128019000},"page":"108922","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":2,"special_numbering":"C","title":["Evaluation of lawsone as a potential inhibitor of Staphylococcus aureus efflux pump mediated drugs resistance: An in-vitro and in-silico study"],"prefix":"10.1016","volume":"122","author":[{"given":"Bochra","family":"Kouidhi","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2475-0645","authenticated-orcid":false,"given":"Ehab Mostafa Mohamed","family":"Ali","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tarek","family":"Zmantar","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sihem","family":"Bayar","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abdelsattar M.","family":"Omar","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Salman Bakr","family":"Hosawi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hisham N.","family":"Altayeb","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Imran","family":"Kazmi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mustafa","family":"Zeyadi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kamel","family":"Chaieb","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.compbiolchem.2026.108922_bib1","doi-asserted-by":"crossref","DOI":"10.1016\/j.micpath.2024.107150","article-title":"Novel natural and economic approach for controlling methicillin-resistant Staphylococcus aureus using apple cider vinegar","volume":"198","author":"Abdel-Raheem","year":"2025","journal-title":"Microb. Pathog."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib2","doi-asserted-by":"crossref","DOI":"10.1002\/cbdv.202000144","article-title":"MsrA efflux pump inhibitory activity of Piper cubeba lf and its phytoconstituents against Staphylococcus aureus RN4220","volume":"17","author":"Ahirrao","year":"2020","journal-title":"Chem. Biodivers."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib3","doi-asserted-by":"crossref","first-page":"16483","DOI":"10.1038\/s41598-024-65991-5","article-title":"Thymoquinone\u2019potent impairment of multidrug-resistant Staphylococcus aureus NorA efflux pump activity","volume":"14","author":"Ahmad","year":"2024","journal-title":"Sci. Rep."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib4","doi-asserted-by":"crossref","first-page":"289","DOI":"10.1556\/1886.2024.00072","article-title":"Antifungal potential, mechanism of action, and toxicity of 1, 4-naphthoquinone derivatives","volume":"14","author":"de Almeida","year":"2024","journal-title":"Eur. J. Microbiol. Immunol."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib5","doi-asserted-by":"crossref","first-page":"7","DOI":"10.3390\/microorganisms12010007","article-title":"Antibacterial, resistance modulation, anti-biofilm formation, and efflux pump inhibition properties of Loeseneriella africana (Willd.) N. Halle (Celastraceae) stem extract and its constituents","volume":"12","author":"Anokwah","year":"2024","journal-title":"Microorganisms"},{"key":"10.1016\/j.compbiolchem.2026.108922_bib6","doi-asserted-by":"crossref","first-page":"3388","DOI":"10.1007\/s00284-021-02611-9","article-title":"In vitro and in silico inhibition of Staphylococcus aureus efflux pump NorA by \u03b1-pinene and limonene","volume":"78","author":"de Ara\u00fajo","year":"2021","journal-title":"Curr. Microbiol."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib7","doi-asserted-by":"crossref","first-page":"W257","DOI":"10.1093\/nar\/gky318","article-title":"ProTox-II: a webserver for the prediction of toxicity of chemicals","volume":"46","author":"Banerjee","year":"2018","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib8","doi-asserted-by":"crossref","first-page":"706","DOI":"10.1038\/s41589-022-00994-9","article-title":"Structural basis for inhibition of the drug efflux pump NorA from Staphylococcus aureus","volume":"18","author":"Brawley","year":"2022","journal-title":"Nat. Chem. Biol."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib9","doi-asserted-by":"crossref","DOI":"10.1016\/j.drup.2024.101147","article-title":"Mechanism of staphylococcal resistance to clinically relevant antibiotics","author":"Brdov\u00e1","year":"2024","journal-title":"Drug Resist. Updates"},{"key":"10.1016\/j.compbiolchem.2026.108922_bib10","doi-asserted-by":"crossref","DOI":"10.1016\/j.compbiomed.2022.105517","article-title":"Computational screening of natural compounds as putative quorum sensing inhibitors targeting drug resistance bacteria: Molecular docking and molecular dynamics simulations","volume":"145","author":"Chaieb","year":"2022","journal-title":"Comput. Biol. Med."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib11","doi-asserted-by":"crossref","first-page":"710","DOI":"10.3389\/fgene.2018.00710","article-title":"Genetic diversity of norA, coding for a main efflux pump of Staphylococcus aureus","volume":"9","author":"Costa","year":"2019","journal-title":"Front. Genet."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib12","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1038\/srep42717","article-title":"SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules","volume":"7","author":"Daina","year":"2017","journal-title":"Sci. Rep."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib13","doi-asserted-by":"crossref","first-page":"22","DOI":"10.1016\/j.cimid.2018.03.001","article-title":"In vitro e in silico evaluation of the inhibition of Staphylococcus aureus efflux pumps by caffeic and gallic acid","volume":"57","author":"Dos Santos","year":"2018","journal-title":"Comp. Immunol. Microbiol. Infect. Dis."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib14","doi-asserted-by":"crossref","first-page":"1456","DOI":"10.1111\/1751-7915.14268","article-title":"Novel antimicrobial strategies to treat multi-drug resistant Staphylococcus aureus infections","volume":"16","author":"Douglas","year":"2023","journal-title":"Microb. Biotechnol."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib15","doi-asserted-by":"crossref","first-page":"16076","DOI":"10.1021\/acsomega.0c01581","article-title":"In silico ADME\/Tox profiling of natural products: a focus on BIOFACQUIM","volume":"5","author":"Dur\u00e1n-Iturbide","year":"2020","journal-title":"ACS Omega"},{"key":"10.1016\/j.compbiolchem.2026.108922_bib16","doi-asserted-by":"crossref","first-page":"5356","DOI":"10.3390\/ijms22105356","article-title":"Ribosome protection proteins \u201cNew\u201d players in the global arms race with antibiotic-resistant pathogens","volume":"22","author":"Ero","year":"2021","journal-title":"Int. J. Mol. Sci."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib17","doi-asserted-by":"crossref","DOI":"10.1016\/j.micpath.2021.105286","article-title":"In vitro and in silico studies of chalcones derived from natural acetophenone inhibitors of NorA and MepA multidrug efflux pumps in Staphylococcus aureus","volume":"161","author":"Freitas","year":"2021","journal-title":"Microb. Pathog."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib18","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2019.126926","article-title":"N-alkyl 2-pyridone versus O-alkyl 2-pyridol: Ultrasonic synthesis, DFT, docking studies and their antimicrobial evaluation","volume":"1199","author":"Hagar","year":"2020","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib19","doi-asserted-by":"crossref","first-page":"399","DOI":"10.3855\/jidc.18877","article-title":"Expression of norA, norB and norC efflux pump genes mediating fluoroquinolones resistance in MRSA isolates","volume":"18","author":"Hamady","year":"2024","journal-title":"J. Infect. Dev. Ctries."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib20","doi-asserted-by":"crossref","first-page":"80","DOI":"10.3390\/antibiotics14010080","article-title":"Molecular epidemiological characteristics of Staphylococcus pseudintermedius, Staphylococcus coagulans, and coagulase-negative staphylococci cultured from clinical canine skin and ear samples in Queensland","volume":"14","author":"Horsman","year":"2025","journal-title":"Antibiotics"},{"key":"10.1016\/j.compbiolchem.2026.108922_bib21","doi-asserted-by":"crossref","DOI":"10.1128\/spectrum.00634-23","article-title":"Tigecycline Resistance-Associated Mutations in the MepA Efflux Pump in Staphylococcus aureus","volume":"11","author":"Huang","year":"2023","journal-title":"Microbiol Spectr."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib22","doi-asserted-by":"crossref","first-page":"332","DOI":"10.3390\/jcm14020332","article-title":"The Changes in the Antibiotic Resistance of Staphylococcus aureus, Streptococcus pneumoniae, Enterococcus faecalis and Enterococcus faecium in the Clinical Isolates of a Multiprofile Hospital over 6 Years (2017\u20132022)","volume":"14","author":"Jama-Kmiecik","year":"2025","journal-title":"J. Clin. Med."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib23","doi-asserted-by":"crossref","first-page":"41","DOI":"10.1016\/j.crfs.2020.03.001","article-title":"Physicochemical characterisation, molecular docking, and drug-likeness evaluation of hypotensive peptides encrypted in flaxseed proteome","volume":"3","author":"Ji","year":"2020","journal-title":"Curr. Res. Food Sci."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib24","doi-asserted-by":"crossref","first-page":"583","DOI":"10.1038\/s41586-021-03819-2","article-title":"Highly accurate protein structure prediction with AlphaFold","volume":"596","author":"Jumper","year":"2021","journal-title":"nature"},{"key":"10.1016\/j.compbiolchem.2026.108922_bib25","doi-asserted-by":"crossref","DOI":"10.3389\/fmicb.2025.1517772","article-title":"Addressing the global challenge of bacterial drug resistance: insights, strategies, and future directions","volume":"16","author":"Karnwal","year":"2025","journal-title":"Front. Microbiol."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib26","doi-asserted-by":"crossref","DOI":"10.1016\/j.xpro.2025.104144","article-title":"Protocol for predicting \u03b3-tocotrienol and \u03b4-tocotrienol binding to colorectal cancer-related proteins using Schr\u00f6dinger\u2019s Maestro and Glide","volume":"6","author":"Khalid","year":"2025","journal-title":"STAR Protoc."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib27","doi-asserted-by":"crossref","first-page":"D1202","DOI":"10.1093\/nar\/gkv951","article-title":"PubChem substance and compound databases","volume":"44","author":"Kim","year":"2016","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib28","doi-asserted-by":"crossref","first-page":"14","DOI":"10.1016\/j.micpath.2010.03.007","article-title":"Cell surface hydrophobicity, biofilm formation, adhesives properties and molecular detection of adhesins genes in Staphylococcus aureus associated to dental caries","volume":"49","author":"Kouidhi","year":"2010","journal-title":"Microb. Pathog."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib29","doi-asserted-by":"crossref","first-page":"29","DOI":"10.1186\/1476-0711-10-29","article-title":"Antibacterial and resistance-modifying activities of thymoquinone against oral pathogens","volume":"10","author":"Kouidhi","year":"2011","journal-title":"Ann. Clin. Microbiol. Antimicrob."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib30","doi-asserted-by":"crossref","DOI":"10.1002\/slct.202501156","article-title":"Computational Evaluation of Natural Compounds for Antibacterial and Anti-Adhesion Effect on Drug-Resistant Helicobacter pylori: Molecular Docking and Dynamic Simulations","volume":"10","author":"Kouidhi","year":"2025","journal-title":"ChemistrySelect"},{"key":"10.1016\/j.compbiolchem.2026.108922_bib31","doi-asserted-by":"crossref","first-page":"355","DOI":"10.3390\/ijms26010355","article-title":"Nosocomial Escherichia coli, Klebsiella pneumoniae, Pseudomonas aeruginosa, and Staphylococcus aureus: Sensitivity to Chlorhexidine-Based Biocides and Prevalence of Efflux Pump Genes","volume":"26","author":"Kuznetsova","year":"2025","journal-title":"Int. J. Mol. Sci."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib32","doi-asserted-by":"crossref","DOI":"10.1155\/2016\/1091290","article-title":"Contribution of cell surface hydrophobicity in the resistance of Staphylococcus aureus against antimicrobial agents","volume":"2016","author":"Lather","year":"2016","journal-title":"Biochem. Res. Int."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib33","doi-asserted-by":"crossref","DOI":"10.1016\/j.phymed.2023.155306","article-title":"Antibiofilm activity of lawsone against polymicrobial enterohemorrhagic Escherichia coli O157: H7 and Candida albicans by suppression of curli production and hyphal growth","volume":"124","author":"Lee","year":"2024","journal-title":"Phytomedicine"},{"key":"10.1016\/j.compbiolchem.2026.108922_bib34","doi-asserted-by":"crossref","first-page":"4494","DOI":"10.1038\/s41467-024-48759-3","article-title":"Proton-coupled transport mechanism of the efflux pump NorA","volume":"15","author":"Li","year":"2024","journal-title":"Nat. Commun."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib35","first-page":"82","article-title":"Poor aqueous solubility an industry wide problem in drug discovery","volume":"5","author":"Lipinski","year":"2002","journal-title":"Am. Pharm. Rev."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib36","first-page":"17","article-title":"Avoiding investment in doomed drugs","volume":"1","author":"Lipinski","year":"2001","journal-title":"Curr. Drug Discov."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib37","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1016\/S0169-409X(96)00423-1","article-title":"Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings","volume":"23","author":"Lipinski","year":"1997","journal-title":"Adv. Drug Deliv. Rev."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib38","doi-asserted-by":"crossref","first-page":"9265","DOI":"10.1007\/s00253-016-7759-2","article-title":"Dithiazole thione derivative as competitive NorA efflux pump inhibitor to curtail multi drug resistant clinical isolate of MRSA in a zebrafish infection model","volume":"100","author":"Lowrence","year":"2016","journal-title":"Appl. Microbiol. Biotechnol."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib39","doi-asserted-by":"crossref","first-page":"389","DOI":"10.1080\/14787210.2025.2487163","article-title":"Management of methicillin-resistant Staphylococcus aureus bloodstream infections: a comprehensive narrative review of available evidence focusing on current controversies and the challenges ahead","volume":"23","author":"Maraolo","year":"2025","journal-title":"Expert Rev. AntiInfect. Ther."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib40","series-title":"Hospital Waste Management and Toxicity Evaluation","first-page":"135","article-title":"Emergence of Antibiotic-Resistant Isolates Due to Hospital Waste","author":"Mhamunkar","year":"2025"},{"key":"10.1016\/j.compbiolchem.2026.108922_bib41","doi-asserted-by":"crossref","first-page":"434","DOI":"10.3390\/coatings11040434","article-title":"Naphthoquinones and their derivatives: emerging trends in combating microbial pathogens","volume":"11","author":"Mone","year":"2021","journal-title":"Coatings"},{"key":"10.1016\/j.compbiolchem.2026.108922_bib42","doi-asserted-by":"crossref","DOI":"10.1002\/cmdc.202200471","article-title":"How Structure-Function Relationships of 1,4-Naphthoquinones Combat Antimicrobial Resistance in Multidrug-Resistant (MDR) Pathogens","volume":"18","author":"Mone","year":"2023","journal-title":"ChemMedChem"},{"key":"10.1016\/j.compbiolchem.2026.108922_bib43","doi-asserted-by":"crossref","first-page":"625","DOI":"10.1080\/14786419.2024.2349810","article-title":"Evaluation of phyto-gallic acid as a potential inhibitor of Staphylococcus aureus efflux pump mediated tetracycline resistance: an in-vitro and in-silico study","volume":"39","author":"Moubayed","year":"2025","journal-title":"Nat. Prod. Res."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib44","article-title":"In silico and in vitro screening of selected antimicrobial compounds for inhibiting drug efflux pumps to combat threatening MRSA","volume":"4","author":"Munshi","year":"2024","journal-title":"Pharmacol. Res. Nat. Prod."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib45","doi-asserted-by":"crossref","DOI":"10.1016\/j.bioorg.2021.105031","article-title":"1, 3, 4-oxadiazole conjugates of capsaicin as potent NorA efflux pump inhibitors of Staphylococcus aureus","volume":"113","author":"Naaz","year":"2021","journal-title":"Bioorg. Chem."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib46","doi-asserted-by":"crossref","first-page":"3295","DOI":"10.2147\/DDDT.S463545","article-title":"Lawsone unleashed: A comprehensive review on chemistry, biosynthesis, and therapeutic potentials","author":"Nair","year":"2024","journal-title":"Drug Des. Devel Ther."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib47","first-page":"223","article-title":"In silico screening of plant compounds to inhibit MexB efflux protein for the enhancement of meropenem resistance against Pseudomonas aeruginosa MDR Infections","volume":"20","author":"Nanjan","year":"2025","journal-title":"Rec. Adva AntiInfec Dru Disco"},{"key":"10.1016\/j.compbiolchem.2026.108922_bib48","doi-asserted-by":"crossref","DOI":"10.1016\/j.jgeb.2025.100521","article-title":"Whole-genome sequencing and biofilm gene characterization in multidrug-Resistant Staphylococcus aureus clinical strains","volume":"23","author":"Noumi","year":"2025","journal-title":"J. Genet. Eng. Biotechnol."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib49","doi-asserted-by":"crossref","DOI":"10.1016\/j.ebiom.2025.105658","article-title":"Efflux pump modulation by Montelukast and its roles in restoring antibiotic susceptibility in multidrug-resistant Staphylococcus aureus","volume":"114","author":"Ojha","year":"2025","journal-title":"EBioMedicine"},{"key":"10.1016\/j.compbiolchem.2026.108922_bib50","first-page":"321","article-title":"Synergistic activity of lawsone methyl ether in combination with some antibiotics and artocarpin against methicillin-resistant Staphylococcus aureus, Candida albicans, and Trychophyton rubrum","volume":"11","author":"Panichayupakaranant","year":"2019","journal-title":"Chin. Herb. Med."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib51","doi-asserted-by":"crossref","first-page":"3970","DOI":"10.1038\/s41467-020-17735-y","article-title":"Efflux pump activity potentiates the evolution of antibiotic resistance across S. aureus isolates","volume":"11","author":"Papkou","year":"2020","journal-title":"Nat. Commun."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib52","first-page":"DC17","article-title":"Antimicrobial Resistance in Clinical Isolates of Streptococcus Pneumoniae: Mechanisms and Association with Serotype Patterns","volume":"12","author":"Peela","year":"2018","journal-title":"J. Clin. Diagn. Res."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib53","doi-asserted-by":"crossref","first-page":"39454","DOI":"10.1021\/acsomega.3c05210","article-title":"Structure elucidation and interaction dynamics of MefA-MsrD efflux proteins in Streptococcus pneumoniae: impact on macrolide susceptibility","volume":"8","author":"Peela","year":"2023","journal-title":"ACS Omega"},{"key":"10.1016\/j.compbiolchem.2026.108922_bib54","doi-asserted-by":"crossref","first-page":"e606","DOI":"10.1016\/S2666-5247(24)00040-5","article-title":"Staphylococcus aureus colonisation and strategies for decolonisation","volume":"5","author":"Piewngam","year":"2024","journal-title":"Lancet Microbe"},{"key":"10.1016\/j.compbiolchem.2026.108922_bib55","doi-asserted-by":"crossref","first-page":"270","DOI":"10.1016\/j.medmal.2012.05.002","article-title":"Antibacterial and antifungal activity of lawsone and novel naphthoquinone derivatives","volume":"42","author":"Rahmoun","year":"2012","journal-title":"Med. Et. Mal. Infect."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib56","doi-asserted-by":"crossref","first-page":"272","DOI":"10.2174\/1389557523666230406092128","article-title":"Plant-based Natural Products as inhibitors for Efflux Pumps to Reverse Multidrug Resistance in Staphylococcus aureus: A Mini Review","volume":"24","author":"Ramalingam","year":"2024","journal-title":"Mini Rev. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib57","doi-asserted-by":"crossref","first-page":"17007","DOI":"10.1038\/s41598-022-21300-6","article-title":"Methicillin-resistant Staphylococcus aureus nosocomial infection has a distinct epidemiological position and acts as a marker for overall hospital-acquired infection trends","volume":"12","author":"Samia","year":"2022","journal-title":"Sci. Rep."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib58","doi-asserted-by":"crossref","first-page":"489","DOI":"10.1007\/s10863-021-09906-3","article-title":"Effect of Carvacrol and Thymol on NorA efflux pump inhibition in multidrug-resistant (MDR) Staphylococcus aureus strains","volume":"53","author":"dos Santos Barbosa","year":"2021","journal-title":"J. Bioenerg. Biomembr."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib59","doi-asserted-by":"crossref","first-page":"469","DOI":"10.3390\/antibiotics13050469","article-title":"Enhanced efficacy of ciprofloxacin and tobramycin against Staphylococcus aureus when combined with corydalis tuber and berberine through efflux pump inhibition","volume":"13","author":"Seo","year":"2024","journal-title":"Antibiotics"},{"key":"10.1016\/j.compbiolchem.2026.108922_bib60","doi-asserted-by":"crossref","DOI":"10.1016\/j.biomaterials.2024.122774","article-title":"Antibiotic-eluting scaffolds with responsive dual-release kinetics facilitate bone healing and eliminate Staphylococcus aureus infection","volume":"313","author":"Sheehy","year":"2025","journal-title":"Biomaterials"},{"key":"10.1016\/j.compbiolchem.2026.108922_bib61","doi-asserted-by":"crossref","first-page":"368","DOI":"10.15698\/mic2024.11.839","article-title":"Efflux pumps: gatekeepers of antibiotic resistance in Staphylococcus aureus biofilms","volume":"11","author":"Sinha","year":"2024","journal-title":"Microbial cell (Graz Austria)"},{"key":"10.1016\/j.compbiolchem.2026.108922_bib62","doi-asserted-by":"crossref","first-page":"904","DOI":"10.1016\/j.jksus.2019.05.003","article-title":"Evaluation of the inhibitory effect of caffeic acid and gallic acid on tetR and tetM efflux pumps mediating tetracycline resistance in Streptococcus sp., using computational approach","volume":"32","author":"Sivakumar","year":"2020","journal-title":"J. King Saud. Univ. Sci."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib63","doi-asserted-by":"crossref","first-page":"1124","DOI":"10.3390\/microorganisms11051124","article-title":"Antibiotic susceptibility profiling of human pathogenic Staphylococcus aureus strains using whole genome sequencing and genome-scale annotation approaches","volume":"11","author":"Snoussi","year":"2023","journal-title":"Microorganisms"},{"key":"10.1016\/j.compbiolchem.2026.108922_bib64","doi-asserted-by":"crossref","first-page":"529","DOI":"10.1038\/s42003-020-01261-0","article-title":"Naphthoquinone-derivative as a synthetic compound to overcome the antibiotic resistance of methicillin-resistant Staphylococcus aureus","volume":"3","author":"Song","year":"2020","journal-title":"Commun. Biol."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib65","doi-asserted-by":"crossref","DOI":"10.1016\/j.rechem.2024.101449","article-title":"ADMET study and inhibition of Staphylococcus aureus efflux pumps by a synthetic p-aminochalcone","volume":"7","author":"de Sousa","year":"2024","journal-title":"Results Chem."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib66","doi-asserted-by":"crossref","first-page":"3609","DOI":"10.1080\/07391102.2020.1848636","article-title":"Targeting SARS-CoV-2 main protease: structure based virtual screening, in silico ADMET studies and molecular dynamics simulation for identification of potential inhibitors","volume":"40","author":"Uniyal","year":"2022","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib67","doi-asserted-by":"crossref","first-page":"D368","DOI":"10.1093\/nar\/gkad1011","article-title":"AlphaFold Protein Structure Database in 2024: providing structure coverage for over 214 million protein sequences","volume":"52","author":"Varadi","year":"2024","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib68","doi-asserted-by":"crossref","first-page":"2615","DOI":"10.1021\/jm020017n","article-title":"Molecular properties that influence the oral bioavailability of drug candidates","volume":"45","author":"Veber","year":"2002","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib69","doi-asserted-by":"crossref","first-page":"2189","DOI":"10.1002\/cmdc.201800533","article-title":"In silico prediction of blood\u2013brain barrier permeability of compounds by machine learning and resampling methods","volume":"13","author":"Wang","year":"2018","journal-title":"ChemMedChem"},{"key":"10.1016\/j.compbiolchem.2026.108922_bib70","doi-asserted-by":"crossref","first-page":"637","DOI":"10.1038\/s41579-020-0386-z","article-title":"Target protection as a key antibiotic resistance mechanism","volume":"18","author":"Wilson","year":"2020","journal-title":"Nat. Rev. Microbiol."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib71","doi-asserted-by":"crossref","first-page":"6903","DOI":"10.1039\/D3CP03492E","article-title":"Elucidation of protein\u2013ligand interactions by multiple trajectory analysis methods","volume":"26","author":"Wu","year":"2024","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib72","doi-asserted-by":"crossref","first-page":"44","DOI":"10.1016\/j.micpath.2016.10.022","article-title":"Use of juglone as antibacterial and potential efflux pump inhibitors in Staphylococcus aureus isolated from the oral cavity","volume":"101","author":"Zmantar","year":"2016","journal-title":"Microb. Pathog."},{"key":"10.1016\/j.compbiolchem.2026.108922_bib73","article-title":"The potential use of linalool and cuminaldehyde as efflux pump inhibitor for the modulation of drugs and disinfectant resistance in oral Staphylococcus aureus isolates harbored the NorB gene","author":"Zmantar","year":"2025","journal-title":"Microb. Pathog."}],"container-title":["Computational Biology and Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927126000472?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927126000472?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,3,20]],"date-time":"2026-03-20T08:01:26Z","timestamp":1773993686000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1476927126000472"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,6]]},"references-count":73,"alternative-id":["S1476927126000472"],"URL":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2026.108922","relation":{},"ISSN":["1476-9271"],"issn-type":[{"value":"1476-9271","type":"print"}],"subject":[],"published":{"date-parts":[[2026,6]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Evaluation of lawsone as a potential inhibitor of Staphylococcus aureus efflux pump mediated drugs resistance: An in-vitro and in-silico study","name":"articletitle","label":"Article Title"},{"value":"Computational Biology and Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2026.108922","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 Elsevier Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"108922"}}