{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,20]],"date-time":"2026-10-20T01:43:12Z","timestamp":1792460592906,"version":"4.5.0"},"reference-count":74,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2026,2,9]],"date-time":"2026-02-09T00:00:00Z","timestamp":1770595200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"},{"start":{"date-parts":[[2026,3,2]],"date-time":"2026-03-02T00:00:00Z","timestamp":1772409600000},"content-version":"vor","delay-in-days":21,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Sci Rep"],"DOI":"10.1038\/s41598-026-38203-5","type":"journal-article","created":{"date-parts":[[2026,2,9]],"date-time":"2026-02-09T06:39:14Z","timestamp":1770619154000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Experimental and molecular docking analyses of antibacterial activity in moroccan Rosmarinus officinalis essential oil"],"prefix":"10.1038","volume":"16","author":[{"given":"Youssef","family":"Lahlou","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Soukaina","family":"Elorchi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohamed","family":"Dakir","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohammed","family":"Salah","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nirmine","family":"Ezzouine","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Malika","family":"Belfaiza","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kacem","family":"Makroum","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abdellah","family":"Maissour","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,2,9]]},"reference":[{"key":"38203_CR1","doi-asserted-by":"publisher","first-page":"629","DOI":"10.1016\/S0140-6736(21)02724-0","volume":"399","author":"CJL Murray","year":"2022","unstructured":"Murray, C. J. L. et al. Global burden of bacterial antimicrobial resistance in 2019: a systematic analysis. Lancet 399, 629\u2013655. https:\/\/doi.org\/10.1016\/S0140-6736(21)02724-0 (2022).","journal-title":"Lancet"},{"key":"38203_CR2","unstructured":"O\u2019Neill, J. Tackling drug-resistant infections globally: final report and recommendations. (2016)."},{"key":"38203_CR3","unstructured":"CDC. Antibiotic resistance threats in the United States. (2019)."},{"key":"38203_CR4","unstructured":"Organization, W. H. Global Antimicrobial Resistance and Use Surveillance System (GLASS) Report 2022 (World Health Organization, 2022)."},{"key":"38203_CR5","doi-asserted-by":"publisher","unstructured":"Jabeen, I., Islam, S., Hassan, A. K. M. I., Tasnim, Z. & Shuvo, S. R. A brief insight into citrobacter species - a growing threat to public health. Front. Antibiot. 2\u20132023. https:\/\/doi.org\/10.3389\/frabi.2023.1276982 (2023).","DOI":"10.3389\/frabi.2023.1276982"},{"key":"38203_CR6","unstructured":"Prevention, E. C. & f., D. & Control. Assessing the health burden of infections with antibiotic-resistant bacteria in the EU\/EEA, 2016\u20132020. Stockholm: ECDC (2022)."},{"key":"38203_CR7","doi-asserted-by":"publisher","unstructured":"Zainab et al. Novel Polyhydroquinoline-Hydrazide-Linked Schiff\u2019s Base Derivatives: Multistep Synthesis, Antimicrobial, and Calcium-Channel-Blocking Activities. Antibiotics 11 (2022). https:\/\/doi.org\/10.3390\/antibiotics11111568","DOI":"10.3390\/antibiotics11111568"},{"key":"38203_CR8","doi-asserted-by":"publisher","first-page":"685","DOI":"10.1142\/S2737416525500632","volume":"25","author":"N Shahab","year":"2025","unstructured":"Shahab, N. et al. Hydrazone\u2013Schiff base derivatives bearing a polyhydroquinoline scaffold as potent antimicrobial agents: in Vitro, molecular Docking and DFT insights. J. Comput. Biophys. Chem. 25, 685\u2013702. https:\/\/doi.org\/10.1142\/S2737416525500632 (2025).","journal-title":"J. Comput. Biophys. Chem."},{"key":"38203_CR9","doi-asserted-by":"publisher","first-page":"594","DOI":"10.48317\/IMIST.PRSM\/morjchem-v12i2.44010","volume":"12","author":"M Cherrate","year":"2024","unstructured":"Cherrate, M. et al. Acinos Alpinus and Ziziphora hispanica: phenolic Profile, antioxidant and antibacterial properties of hydromethanolic extracts from aerial parts. Moroccan J. Chem. 12, 594\u2013613. https:\/\/doi.org\/10.48317\/IMIST.PRSM\/morjchem-v12i2.44010 (2024).","journal-title":"Moroccan J. Chem."},{"key":"38203_CR10","doi-asserted-by":"publisher","unstructured":"Visan, A. I. & Negut, I. Coatings based on essential oils for combating antibiotic resistance. Antibiotics 13 https:\/\/doi.org\/10.3390\/antibiotics13070625 (2024).","DOI":"10.3390\/antibiotics13070625"},{"key":"38203_CR11","doi-asserted-by":"publisher","unstructured":"Nieto, G., Ros, G. & Castillo, J. Antioxidant and antimicrobial properties of Rosemary (Rosmarinus officinalis, L.): A review. Medicines 5 https:\/\/doi.org\/10.3390\/medicines5030098 (2018).","DOI":"10.3390\/medicines5030098"},{"key":"38203_CR12","doi-asserted-by":"publisher","unstructured":"Lahlou, Y., Moujabbir, S., Aboukhalaf, A., El Amraoui, B. & Bamhaoud, T. Antibacterial activity of essential oils of salvia officinalis growing in Morocco. Roczniki Pa\u0144stwowego Zak\u0142adu Higieny. 74 https:\/\/doi.org\/10.32394\/rpzh.2023.0275 (2023).","DOI":"10.32394\/rpzh.2023.0275"},{"key":"38203_CR13","doi-asserted-by":"publisher","first-page":"133651","DOI":"10.1016\/j.molstruc.2022.133651","volume":"1268","author":"A Zochedh","year":"2022","unstructured":"Zochedh, A., Priya, M., Shunmuganarayanan, A., Thandavarayan, K. & Sultan, A. B. Investigation on structural, spectroscopic, DFT, biological activity and molecular Docking simulation of essential oil Gamma-Terpinene. J. Mol. Struct. 1268, 133651. https:\/\/doi.org\/10.1016\/j.molstruc.2022.133651 (2022).","journal-title":"J. Mol. Struct."},{"key":"38203_CR14","unstructured":"Frisch, M. Gaussian 09, revision d. 01, Gaussian. Inc Wallingford CT 201 (2009)."},{"key":"38203_CR15","doi-asserted-by":"publisher","first-page":"107458","DOI":"10.1016\/j.jmgm.2019.107458","volume":"94","author":"M Salah","year":"2020","unstructured":"Salah, M. et al. Theoretical study of the 1, 3-DC reaction between fluorinated alkynes and azides: reactivity indices, transition structures, IGM and ELF analysis. J. Mol. Graph. Model. 94, 107458. https:\/\/doi.org\/10.1016\/j.jmgm.2019.107458 (2020).","journal-title":"J. Mol. Graph. Model."},{"key":"38203_CR16","doi-asserted-by":"publisher","first-page":"5911","DOI":"10.3390\/molecules28155911","volume":"28","author":"S Mutahir","year":"2023","unstructured":"Mutahir, S. et al. Investigations of electronic, structural, and in Silico anticancer potential of persuasive phytoestrogenic isoflavene-based Mannich bases. Molecules 28, 5911. https:\/\/doi.org\/10.3390\/molecules28155911 (2023).","journal-title":"Molecules"},{"key":"38203_CR17","doi-asserted-by":"publisher","first-page":"101437","DOI":"10.1016\/j.rechem.2024.101437","volume":"7","author":"VH Rezvan","year":"2024","unstructured":"Rezvan, V. H. & Molecular structure HOMO\u2013LUMO, and NLO studies of some Quinoxaline 1, 4-dioxide derivatives: computational (HF and DFT) analysis. Results Chem. 7, 101437. https:\/\/doi.org\/10.1016\/j.rechem.2024.101437 (2024).","journal-title":"Results Chem."},{"key":"38203_CR18","doi-asserted-by":"publisher","first-page":"4350","DOI":"10.1039\/C3OB40337H","volume":"11","author":"LR Domingo","year":"2013","unstructured":"Domingo, L. R. & P\u00e9rez, P. Global and local reactivity indices for electrophilic\/nucleophilic free radicals. Org. Biomol. Chem. 11, 4350\u20134358. https:\/\/doi.org\/10.1039\/C3OB40337H (2013). https:\/\/doi.org:.","journal-title":"Org. Biomol. Chem."},{"key":"38203_CR19","doi-asserted-by":"publisher","first-page":"2684","DOI":"10.3390\/molecules28062684","volume":"28","author":"F Akman","year":"2023","unstructured":"Akman, F. et al. Molecular structure, electronic properties, reactivity (ELF, LOL, and Fukui), and NCI-RDG studies of the binary mixture of water and essential oil of phlomis Bruguieri. Molecules 28, 2684. https:\/\/doi.org\/10.3390\/molecules28062684 (2023).","journal-title":"Molecules"},{"key":"38203_CR20","doi-asserted-by":"publisher","first-page":"e1601","DOI":"10.1002\/wcms.1601","volume":"12","author":"CH Suresh","year":"2022","unstructured":"Suresh, C. H., Remya, G. S. & Anjalikrishna, P. K. Molecular electrostatic potential analysis: A powerful tool to interpret and predict chemical reactivity. Wiley Interdisciplinary Reviews: Comput. Mol. Sci. 12, e1601. https:\/\/doi.org\/10.1002\/wcms.1601 (2022).","journal-title":"Wiley Interdisciplinary Reviews: Comput. Mol. Sci."},{"key":"38203_CR21","doi-asserted-by":"publisher","first-page":"133445","DOI":"10.1016\/j.molstruc.2022.133445","volume":"1265","author":"OAA Ali","year":"2022","unstructured":"Ali, O. A. A. et al. Synthesis, characterization, vibrational analysis and computational studies of a new schiff base from pentafluoro benzaldehyde and sulfanilamide. J. Mol. Struct. 1265, 133445. https:\/\/doi.org\/10.1016\/j.molstruc.2022.133445 (2022).","journal-title":"J. Mol. Struct."},{"key":"38203_CR22","doi-asserted-by":"publisher","first-page":"455","DOI":"10.1002\/jcc.21334","volume":"31","author":"O Trott","year":"2010","unstructured":"Trott, O., Olson, A. J., AutoDock & Vina Improving the speed and accuracy of Docking with a new scoring function, efficient optimization, and multithreading. J. Comput. Chem. 31, 455\u2013461. https:\/\/doi.org\/10.1002\/jcc.21334 (2010).","journal-title":"J. Comput. Chem."},{"key":"38203_CR23","unstructured":"Dallakyan, S. & Olson, A. J. in Chemical Biology: Methods and Protocols (eds Jonathan E. Hempel, Charles H. Williams, & Charles C. Hong) 243\u2013250Springer New York, (2015)."},{"key":"38203_CR24","doi-asserted-by":"publisher","first-page":"2785","DOI":"10.1002\/jcc.21256","volume":"30","author":"GM Morris","year":"2009","unstructured":"Morris, G. M. et al. AutoDock4 and AutoDockTools4: automated Docking with selective receptor flexibility. J. Comput. Chem. 30, 2785\u20132791. https:\/\/doi.org\/10.1002\/jcc.21256 (2009). https:\/\/doi.org:","journal-title":"J. Comput. Chem."},{"key":"38203_CR25","doi-asserted-by":"publisher","unstructured":"Dlala, N. A., Bouazizi, Y., Ghalla, H. & Hamdi, N. DFT calculations and molecular docking studies on a chromene derivative. Journal of Chemistry 6674261 (2021). (2021). https:\/\/doi.org\/10.1155\/2021\/6674261","DOI":"10.1155\/2021\/6674261"},{"key":"38203_CR26","doi-asserted-by":"publisher","unstructured":"Hannah Clara, T., Muthu, S. & Christian Prasana, J. Quantum mechanical, spectroscopic and docking studies of (2E)-1-(4-aminophenyl)-3-(4-benzyloxyphenyl)-prop-2-en-1-one Chalcone derivative by density functional theory \u2013 A prospective respiratory drug. Materials Today: Proceedings 50, 2816\u20132825 (2022). https:\/\/doi.org\/10.1016\/j.matpr.2020.08.804","DOI":"10.1016\/j.matpr.2020.08.804"},{"key":"38203_CR27","doi-asserted-by":"publisher","first-page":"154","DOI":"10.31033\/ijrasb.8.1.18","volume":"8","author":"M Sravani","year":"2021","unstructured":"Sravani, M., Kumaran, A., Dhamdhere, A. T. & Kumar, N. S. Computational molecular Docking analysis and visualisation of anthocyanins for anticancer activity. Int. J. Res. Appl. Sci. Biotechnol. 8, 154\u2013161. https:\/\/doi.org\/10.31033\/ijrasb.8.1.18 (2021).","journal-title":"Int. J. Res. Appl. Sci. Biotechnol."},{"key":"38203_CR28","doi-asserted-by":"publisher","first-page":"22","DOI":"10.24198\/ijcb.v2i1.46322","volume":"2","author":"U Baroroh","year":"2023","unstructured":"Baroroh, U. et al. Molecular interaction analysis and visualization of protein-ligand Docking using biovia discovery studio visualizer. Indonesian J. Comput. Biology (IJCB). 2, 22\u201330. https:\/\/doi.org\/10.24198\/ijcb.v2i1.46322 (2023). https:\/\/doi.org:.","journal-title":"Indonesian J. Comput. Biology (IJCB)"},{"key":"38203_CR29","doi-asserted-by":"publisher","first-page":"42717","DOI":"10.1038\/srep42717","volume":"7","author":"A Daina","year":"2017","unstructured":"Daina, A., Michielin, O. & Zoete, V. SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Sci. Rep. 7, 42717. https:\/\/doi.org\/10.1038\/srep42717 (2017).","journal-title":"Sci. Rep."},{"key":"38203_CR30","doi-asserted-by":"publisher","first-page":"4066","DOI":"10.1021\/acs.jmedchem.5b00104","volume":"58","author":"DE Pires","year":"2015","unstructured":"Pires, D. E., Blundell, T. L. & Ascher, D. B. PkCSM: predicting small-molecule Pharmacokinetic and toxicity properties using graph-based signatures. J. Med. Chem. 58, 4066\u20134072. https:\/\/doi.org\/10.1021\/acs.jmedchem.5b00104 (2015). https:\/\/doi.org:","journal-title":"J. Med. Chem."},{"key":"38203_CR31","doi-asserted-by":"publisher","unstructured":"Maissour, A. & Benamar, S. Delving into the determinants of plant community patterns in Rivers \u2014 A case study of Hydrological Basin of Sebou (HBS). Ecohydrology. https:\/\/doi.org\/10.1002\/eco.2651 (2024).","DOI":"10.1002\/eco.2651"},{"key":"38203_CR32","doi-asserted-by":"publisher","unstructured":"Mekonnen, A., Yitayew, B., Tesema, A. & Taddese, S. In vitro antimicrobial activity of essential oil of Thymus schimperi, Matricaria chamomilla, Eucalyptus globulus, and Rosmarinus officinalis. International journal of microbiology 9545693 https:\/\/doi.org\/10.1155\/2016\/9545693 (2016).","DOI":"10.1155\/2016\/9545693"},{"key":"38203_CR33","doi-asserted-by":"publisher","first-page":"305","DOI":"10.1016\/j.indcrop.2017.05.063","volume":"107","author":"I Bajalan","year":"2017","unstructured":"Bajalan, I., Rouzbahani, R., Pirbalouti, A. G. & Maggi, F. Antioxidant and antibacterial activities of the essential oils obtained from seven Iranian populations of Rosmarinus officinalis. Ind. Crops Prod. 107, 305\u2013311. https:\/\/doi.org\/10.1016\/j.indcrop.2017.05.063 (2017).","journal-title":"Ind. Crops Prod."},{"key":"38203_CR34","doi-asserted-by":"publisher","first-page":"92","DOI":"10.1016\/j.ijbiomac.2020.03.092","volume":"154","author":"W Yeddes","year":"2020","unstructured":"Yeddes, W. et al. Gelatin-chitosan-pectin films incorporated with Rosemary essential oil: optimized formulation using mixture design and response surface methodology. Int. J. Biol. Macromol. 154, 92\u2013103. https:\/\/doi.org\/10.1016\/j.ijbiomac.2020.03.092 (2020). https:\/\/doi.org:.","journal-title":"Int. J. Biol. Macromol."},{"key":"38203_CR35","doi-asserted-by":"publisher","unstructured":"Saleh, A., Kamaly, A., Alanazi, O., Noman, O. & A. S. & Phytochemical analysis and antimicrobial activity of Rosmarinus officinalis L. Growing in Saudi arabia: experimental and computational approaches. Processes 10 https:\/\/doi.org\/10.3390\/pr10112422 (2022).","DOI":"10.3390\/pr10112422"},{"key":"38203_CR36","doi-asserted-by":"publisher","first-page":"18","DOI":"10.1016\/j.sajb.2019.10.010","volume":"128","author":"M Ben Abada","year":"2020","unstructured":"Ben Abada, M. et al. Variations in chemotypes patterns of Tunisian Rosmarinus officinalis essential oils and applications for controlling the date moth ectomyelois ceratoniae (Pyralidae). South. Afr. J. Bot. 128, 18\u201327. https:\/\/doi.org\/10.1016\/j.sajb.2019.10.010 (2020). https:\/\/doi.org:.","journal-title":"South. Afr. J. Bot."},{"key":"38203_CR37","doi-asserted-by":"publisher","first-page":"463","DOI":"10.1016\/j.foodcont.2012.07.029","volume":"30","author":"MJ Jord\u00e1n","year":"2013","unstructured":"Jord\u00e1n, M. J., Lax, V., Rota, M. C., Lor\u00e1n, S. & Sotomayor, J. A. Effect of bioclimatic area on the essential oil composition and antibacterial activity of Rosmarinus officinalis L. Food Control. 30, 463\u2013468. https:\/\/doi.org\/10.1016\/j.foodcont.2012.07.029 (2013).","journal-title":"Food Control"},{"key":"38203_CR38","doi-asserted-by":"publisher","first-page":"189","DOI":"10.1016\/j.foodcont.2012.09.022","volume":"31","author":"AM Ojeda-Sana","year":"2013","unstructured":"Ojeda-Sana, A. M., van Baren, C. M., Elechosa, M. A., Ju\u00e1rez, M. A. & Moreno, S. New insights into antibacterial and antioxidant activities of Rosemary essential oils and their main components. Food Control. 31, 189\u2013195. https:\/\/doi.org\/10.1016\/j.foodcont.2012.09.022 (2013).","journal-title":"Food Control"},{"key":"38203_CR39","doi-asserted-by":"publisher","first-page":"381","DOI":"10.1016\/j.indcrop.2016.02.029","volume":"84","author":"G Li","year":"2016","unstructured":"Li, G., Cervelli, C., Ruffoni, B., Shachter, A. & Dudai, N. Volatile diversity in wild populations of Rosemary (Rosmarinus officinalis L.) from the tyrrhenian sea vicinity cultivated under homogeneous environmental conditions. Ind. Crops Prod. 84, 381\u2013390. https:\/\/doi.org\/10.1016\/j.indcrop.2016.02.029 (2016).","journal-title":"Ind. Crops Prod."},{"key":"38203_CR40","doi-asserted-by":"publisher","first-page":"101192","DOI":"10.1016\/j.eujim.2020.101192","volume":"38","author":"JJMJ Al Zuhairi","year":"2020","unstructured":"Al Zuhairi, J. J. M. J., Kashi, F. J., Rahimi-Moghaddam, A. & Yazdani, M. Antioxidant, cytotoxic and antibacterial activity of Rosmarinus officinalis L. essential oil against bacteria isolated from urinary tract infection. Eur. J. Integr. Med. 38, 101192. https:\/\/doi.org\/10.1016\/j.eujim.2020.101192 (2020).","journal-title":"Eur. J. Integr. Med."},{"key":"38203_CR41","doi-asserted-by":"publisher","first-page":"1768","DOI":"10.3390\/foods10081768","volume":"10","author":"S Garzoli","year":"2021","unstructured":"Garzoli, S. et al. Headspace\/GC\u2013MS analysis and investigation of antibacterial, antioxidant and cytotoxic activity of essential oils and hydrolates from Rosmarinus officinalis L. and Lavandula angustifolia miller. Foods 10, 1768. https:\/\/doi.org\/10.3390\/foods10081768 (2021).","journal-title":"Foods"},{"key":"38203_CR42","doi-asserted-by":"publisher","first-page":"339","DOI":"10.3390\/separations9110339","volume":"9","author":"N Al-Maharik","year":"2022","unstructured":"Al-Maharik, N. et al. Chemical composition, antioxidant, antimicrobial and anti-proliferative activities of essential oils of Rosmarinus officinalis from five different sites in Palestine. Separations 9, 339. https:\/\/doi.org\/10.3390\/separations9110339 (2022).","journal-title":"Separations"},{"key":"38203_CR43","doi-asserted-by":"publisher","first-page":"117799","DOI":"10.1016\/j.lwt.2025.117799","volume":"223","author":"M Komijani","year":"2025","unstructured":"Komijani, M., Rostami, H., Parastouei, K. & Fathi, M. Fabrication, characterization, and effectiveness of Rosmarinus officinalis L. essential oil nanoencapsulated by Chitosan against Aspergillus flavus and Aspergillus parasiticus in vitro. LWT 223, 117799. https:\/\/doi.org\/10.1016\/j.lwt.2025.117799 (2025).","journal-title":"LWT"},{"key":"38203_CR44","doi-asserted-by":"publisher","first-page":"244","DOI":"10.1016\/j.lwt.2010.05.024","volume":"44","author":"M Usai","year":"2011","unstructured":"Usai, M. et al. Influence of different stabilizing operations and storage time on the composition of essential oil of thyme (Thymus officinalis L.) and Rosemary (Rosmarinus officinalis L). LWT - Food Sci. Technol. 44, 244\u2013249. https:\/\/doi.org\/10.1016\/j.lwt.2010.05.024 (2011).","journal-title":"LWT - Food Sci. Technol."},{"key":"38203_CR45","doi-asserted-by":"publisher","unstructured":"Elbouzidi, A. et al. Formulation of a Three-Component essential oil mixture from Lavandula dentata, Rosmarinus officinalis, and Myrtus communis for improved antioxidant activity. Pharmaceuticals 17 https:\/\/doi.org\/10.3390\/ph17081071 (2024).","DOI":"10.3390\/ph17081071"},{"key":"38203_CR46","doi-asserted-by":"publisher","first-page":"9","DOI":"10.1007\/s43994-024-00144-y","volume":"11","author":"H Meziane","year":"2025","unstructured":"Meziane, H. et al. Rosmarinus officinalis Linn.: unveiling its multifaceted nature in nutrition, diverse applications, and advanced extraction methods. J. Umm Al-Qura Univ. Appl. Sci. 11, 9\u201337. https:\/\/doi.org\/10.1007\/s43994-024-00144-y (2025).","journal-title":"J. Umm Al-Qura Univ. Appl. Sci."},{"key":"38203_CR47","doi-asserted-by":"publisher","unstructured":"Satyal, P. et al. Chemotypic characterization and biological activity of Rosmarinus officinalis. Foods 6 https:\/\/doi.org\/10.3390\/foods6030020 (2017).","DOI":"10.3390\/foods6030020"},{"key":"38203_CR48","doi-asserted-by":"publisher","unstructured":"Guelifet, K. et al. Seasonal and Extraction-Dependent variation in the composition and bioactivity of essential oils from wild Rosmarinus officinalis L. Molecules 30 https:\/\/doi.org\/10.3390\/molecules30214258 (2025).","DOI":"10.3390\/molecules30214258"},{"key":"38203_CR49","doi-asserted-by":"publisher","DOI":"10.1021\/acs.iecr.1c04196","author":"SM Vilas-Boas","year":"2022","unstructured":"Vilas-Boas, S. M., da Costa, M. C., Coutinho, J. A. P., Ferreira, O. & Pinho, S. P. Experimental, Modeling, and Environmental Distribution. Ind. Eng. Chem. Res. 61, 3154\u20133167. https:\/\/doi.org\/10.1021\/acs.iecr.1c04196 (2022). Octanol\u2013Water Partition Coefficients and Aqueous Solubility Data of Monoterpenoids:."},{"key":"38203_CR50","doi-asserted-by":"publisher","unstructured":"Cordeiro, L. et al. Antibacterial and antibiofilm activity of myrtenol against Staphylococcus aureus. Pharmaceuticals 13 https:\/\/doi.org\/10.3390\/ph13060133 (2020).","DOI":"10.3390\/ph13060133"},{"key":"38203_CR51","doi-asserted-by":"publisher","first-page":"21975","DOI":"10.1038\/s41598-020-79128-x","volume":"10","author":"A Selvaraj","year":"2020","unstructured":"Selvaraj, A. et al. Antibiofilm and antivirulence efficacy of myrtenol enhances the antibiotic susceptibility of acinetobacter baumannii. Sci. Rep. 10, 21975. https:\/\/doi.org\/10.1038\/s41598-020-79128-x (2020).","journal-title":"Sci. Rep."},{"key":"38203_CR52","doi-asserted-by":"publisher","unstructured":"Lopez-Romero, J. C., Gonz\u00e1lez-R\u00edos, H., Borges, A. & Sim\u00f5es, M. Antibacterial Effects and Mode of Action of Selected Essential Oils Components against Escherichia coli and Staphylococcus aureus. Evidence-Based Complementary and Alternative Medicine 795435 (2015). (2015). https:\/\/doi.org\/10.1155\/2015\/795435","DOI":"10.1155\/2015\/795435"},{"key":"38203_CR53","doi-asserted-by":"publisher","unstructured":"Swamy, M. K., Akhtar, M. S. & Sinniah, U. R. Antimicrobial Properties of Plant Essential Oils against Human Pathogens and Their Mode of Action: An Updated Review. Evidence-Based Complementary and Alternative Medicine 3012462. https:\/\/doi.org\/10.1155\/2016\/3012462 (2016).","DOI":"10.1155\/2016\/3012462"},{"key":"38203_CR54","doi-asserted-by":"publisher","first-page":"6300","DOI":"10.1021\/jf070094x","volume":"55","author":"M Cristani","year":"2007","unstructured":"Cristani, M. et al. Interaction of four monoterpenes contained in essential oils with model membranes: implications for their antibacterial activity. J. Agric. Food Chem. 55, 6300\u20136308. https:\/\/doi.org\/10.1021\/jf070094x (2007).","journal-title":"J. Agric. Food Chem."},{"key":"38203_CR55","doi-asserted-by":"publisher","first-page":"751","DOI":"10.1021\/jf00017a008","volume":"40","author":"PM Kenney","year":"1992","unstructured":"Kenney, P. M., Lam, L. T. & Zheng, G. Q. Effects of Carvone compounds on glutathione S-Transferase activity in A\/J mice. J. Agric. Food Chem. 40, 751\u2013755. https:\/\/doi.org\/10.1021\/jf00017a008 (1992).","journal-title":"J. Agric. Food Chem."},{"key":"38203_CR56","doi-asserted-by":"crossref","unstructured":"Chraibi, M., Farah, A., Elamin, O., Iraqui, H. M. & Fikri-Benbrahim, K. Characterization, antioxidant, antimycobacterial, antimicrobial effcts of Moroccan Rosemary essential oil, and its synergistic antimicrobial potential with carvacrol. Journal Adv. Pharm. Technol. & Research 11, 25-29 (2020).","DOI":"10.4103\/japtr.JAPTR_74_19"},{"key":"38203_CR57","doi-asserted-by":"publisher","first-page":"4011","DOI":"10.3390\/molecules27134011","volume":"27","author":"N Masnabadi","year":"2022","unstructured":"Masnabadi, N. et al. Structural, electronic, reactivity, and conformational features of 2, 5, 5-trimethyl-1, 3, 2-diheterophosphinane-2-sulfide, and its derivatives: DFT, MEP, and NBO calculations. Molecules 27, 4011. https:\/\/doi.org\/10.3390\/molecules27134011 (2022).","journal-title":"Molecules"},{"key":"38203_CR58","doi-asserted-by":"publisher","unstructured":"Akbari, Z. et al. Biological evaluation, DFT, MEP, HOMO-LUMO analysis and ensemble docking studies of Zn (II) complexes of bidentate and tetradentate Schiff base ligands as antileukemia agents. Journal of Molecular Structure 1301, 137400. https:\/\/doi.org\/10.1016\/j.molstruc.2023.137400 (2024).","DOI":"10.1016\/j.molstruc.2023.137400"},{"key":"38203_CR59","doi-asserted-by":"publisher","first-page":"100418","DOI":"10.1016\/j.chphi.2023.100418","volume":"8","author":"K Kaavin","year":"2024","unstructured":"Kaavin, K. et al. In-silico DFT studies and molecular Docking evaluation of benzimidazo methoxy quinoline-2-one ligand and its Co, Ni, Cu and Zn complexes as potential inhibitors of Bcl-2, Caspase-3, EGFR, mTOR, and PI3K, cancer-causing proteins. Chem. Phys. Impact. 8, 100418. https:\/\/doi.org\/10.1016\/j.chphi.2023.100418 (2024).","journal-title":"Chem. Phys. Impact"},{"key":"38203_CR60","doi-asserted-by":"publisher","first-page":"68","DOI":"10.1016\/j.theochem.2008.06.022","volume":"865","author":"P Jaramillo","year":"2008","unstructured":"Jaramillo, P., Domingo, L. R., Chamorro, E. & P\u00e9rez, P. A further exploration of a nucleophilicity index based on the gas-phase ionization potentials. J. Mol. Struct. (Thoechem). 865, 68\u201372. https:\/\/doi.org\/10.1016\/j.theochem.2008.06.022 (2008).","journal-title":"J. Mol. Struct. (Thoechem)"},{"key":"38203_CR61","doi-asserted-by":"publisher","first-page":"4417","DOI":"10.1016\/S0040-4020(02)00410-6","volume":"58","author":"LR Domingo","year":"2002","unstructured":"Domingo, L. R., Aurell, M. J., P\u00e9rez, P. & Contreras, R. Quantitative characterization of the global electrophilicity power of common diene\/dienophile pairs in Diels\u2013Alder reactions. Tetrahedron 58, 4417\u20134423. https:\/\/doi.org\/10.1016\/S0040-4020(02)00410-6 (2002). https:\/\/doi.org:","journal-title":"Tetrahedron"},{"key":"38203_CR62","doi-asserted-by":"publisher","first-page":"2008","DOI":"10.1110\/ps.18001","volume":"10","author":"X Qiu","year":"2001","unstructured":"Qiu, X. et al. Crystal structure of Staphylococcus aureus tyrosyl-tRNA synthetase in complex with a class of potent and specific inhibitors. Protein Sci. 10, 2008\u20132016. https:\/\/doi.org\/10.1110\/ps.18001 (2001). https:\/\/doi.org:","journal-title":"Protein Sci."},{"key":"38203_CR63","doi-asserted-by":"publisher","first-page":"935","DOI":"10.1038\/nature09197","volume":"466","author":"BD Bax","year":"2010","unstructured":"Bax, B. D. et al. Type IIA topoisomerase Inhibition by a new class of antibacterial agents. Nature 466, 935\u2013940. https:\/\/doi.org\/10.1038\/nature09197 (2010).","journal-title":"Nature"},{"key":"38203_CR64","doi-asserted-by":"publisher","first-page":"479","DOI":"10.1007\/s00253-011-3557-z","volume":"92","author":"F Collin","year":"2011","unstructured":"Collin, F., Karkare, S. & Maxwell, A. Exploiting bacterial DNA gyrase as a drug target: current state and perspectives. Appl. Microbiol. Biotechnol. 92, 479\u2013497. https:\/\/doi.org\/10.1007\/s00253-011-3557-z (2011).","journal-title":"Appl. Microbiol. Biotechnol."},{"key":"38203_CR65","doi-asserted-by":"publisher","first-page":"564","DOI":"10.1134\/S0006297911050063","volume":"76","author":"S Revtovich","year":"2011","unstructured":"Revtovich, S. et al. Three-dimensional structures of noncovalent complexes of citrobacter freundii methionine \u03b3-lyase with substrates. Biochem. (Moscow). 76, 564\u2013570. https:\/\/doi.org\/10.1134\/S0006297911050063 (2011). https:\/\/doi.org:","journal-title":"Biochem. (Moscow)"},{"key":"38203_CR66","doi-asserted-by":"publisher","first-page":"896","DOI":"10.1134\/S0026893314060028","volume":"48","author":"E Batuev","year":"2014","unstructured":"Batuev, E. et al. NMR screening of potential inhibitors of methionine \u03b3-lyase from citrobacter freundii. Mol. Biol. 48, 896\u2013905. https:\/\/doi.org\/10.1134\/S0026893314060028 (2014). https:\/\/doi.org:","journal-title":"Mol. Biol."},{"key":"38203_CR67","doi-asserted-by":"publisher","first-page":"1019","DOI":"10.1002\/iub.255","volume":"61","author":"D Sato","year":"2009","unstructured":"Sato, D. & Nozaki, T. Methionine gamma-lyase: the unique reaction mechanism, physiological roles, and therapeutic applications against infectious diseases and cancers. IUBMB Life. 61, 1019\u20131028. https:\/\/doi.org\/10.1002\/iub.255 (2009). https:\/\/doi.org:","journal-title":"IUBMB Life"},{"key":"38203_CR68","doi-asserted-by":"publisher","first-page":"257","DOI":"10.1016\/j.molcel.2007.02.026","volume":"26","author":"J Nandakumar","year":"2007","unstructured":"Nandakumar, J., Nair, P. A. & Shuman, S. Last stop on the road to repair: structure of E. coli DNA ligase bound to nicked DNA-adenylate. Mol. Cell. 26, 257\u2013271. https:\/\/doi.org\/10.1016\/j.molcel.2007.02.026 (2007). https:\/\/doi.org:","journal-title":"Mol. Cell"},{"key":"38203_CR69","doi-asserted-by":"publisher","first-page":"133298","DOI":"10.1016\/j.molstruc.2022.133298","volume":"1264","author":"I Benjamin","year":"2022","unstructured":"Benjamin, I. et al. Antimalarial potential of naphthalene-sulfonic acid derivatives: molecular electronic properties, vibrational assignments, and in-silico molecular Docking studies. J. Mol. Struct. 1264, 133298. https:\/\/doi.org\/10.1016\/j.molstruc.2022.133298 (2022).","journal-title":"J. Mol. Struct."},{"key":"38203_CR70","doi-asserted-by":"publisher","unstructured":"Sharma, V., Sharma, P. C. & Kumar, V. In silico molecular docking analysis of natural pyridoacridines as anticancer agents. Advances in Chemistry 5409387. https:\/\/doi.org\/10.1155\/2016\/5409387 (2016).","DOI":"10.1155\/2016\/5409387"},{"key":"38203_CR71","doi-asserted-by":"publisher","first-page":"337","DOI":"10.1016\/j.ddtec.2004.11.007","volume":"1","author":"CA Lipinski","year":"2004","unstructured":"Lipinski, C. A. Lead-and drug-like compounds: the rule-of-five revolution. Drug Discovery Today: Technol. 1, 337\u2013341. https:\/\/doi.org\/10.1016\/j.ddtec.2004.11.007 (2004). https:\/\/doi.org:.","journal-title":"Drug Discovery Today: Technol."},{"key":"38203_CR72","doi-asserted-by":"publisher","first-page":"2615","DOI":"10.1021\/jm020017n","volume":"45","author":"DF Veber","year":"2002","unstructured":"Veber, D. F. et al. Molecular properties that influence the oral bioavailability of drug candidates. J. Med. Chem. 45, 2615\u20132623. https:\/\/doi.org\/10.1021\/jm020017n (2002). https:\/\/doi.org:.","journal-title":"J. Med. Chem."},{"key":"38203_CR73","doi-asserted-by":"publisher","first-page":"55","DOI":"10.1021\/cc9800071","volume":"1","author":"AK Ghose","year":"1999","unstructured":"Ghose, A. K., Viswanadhan, V. N. & Wendoloski, J. J. A knowledge-based approach in designing combinatorial or medicinal chemistry libraries for drug discovery. 1. A qualitative and quantitative characterization of known drug databases. J. Comb. Chem. 1, 55\u201368. https:\/\/doi.org\/10.1021\/cc9800071 (1999).","journal-title":"J. Comb. Chem."},{"key":"38203_CR74","doi-asserted-by":"publisher","first-page":"135617","DOI":"10.1016\/j.molstruc.2023.135617","volume":"1286","author":"Y Belay","year":"2023","unstructured":"Belay, Y. et al. Molecular hybrid of 1, 2, 3-triazole and schiff base as potential antibacterial agents: DFT, molecular Docking and ADME studies. J. Mol. Struct. 1286, 135617. https:\/\/doi.org\/10.1016\/j.molstruc.2023.135617 (2023).","journal-title":"J. Mol. Struct."}],"container-title":["Scientific Reports"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.nature.com\/articles\/s41598-026-38203-5","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41598-026-38203-5.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41598-026-38203-5.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,3,2]],"date-time":"2026-03-02T11:31:16Z","timestamp":1772451076000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.nature.com\/articles\/s41598-026-38203-5"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,2,9]]},"references-count":74,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2026,12]]}},"alternative-id":["38203"],"URL":"https:\/\/doi.org\/10.1038\/s41598-026-38203-5","relation":{"references":[{"id-type":"doi","id":"10.1021\/acs.iecr.1c04196","asserted-by":"subject"}]},"ISSN":["2045-2322"],"issn-type":[{"value":"2045-2322","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,2,9]]},"assertion":[{"value":"1 September 2025","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"29 January 2026","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"9 February 2026","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare no competing interests.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Competing interests"}}],"article-number":"7850"}}