{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,11,3]],"date-time":"2026-11-03T05:29:50Z","timestamp":1793683790221,"version":"4.5.1"},"reference-count":95,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2024,10,20]],"date-time":"2024-10-20T00:00:00Z","timestamp":1729382400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"},{"start":{"date-parts":[[2024,10,20]],"date-time":"2024-10-20T00:00:00Z","timestamp":1729382400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"}],"funder":[{"DOI":"10.13039\/100008102","name":"University of Cincinnati","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100008102","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000181","name":"Air Force Office of Scientific Research","doi-asserted-by":"publisher","award":["1019984"],"award-info":[{"award-number":["1019984"]}],"id":[{"id":"10.13039\/100000181","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000181","name":"Air Force Office of Scientific Research","doi-asserted-by":"publisher","award":["1019984"],"award-info":[{"award-number":["1019984"]}],"id":[{"id":"10.13039\/100000181","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000181","name":"Air Force Office of Scientific Research","doi-asserted-by":"publisher","award":["1019984"],"award-info":[{"award-number":["1019984"]}],"id":[{"id":"10.13039\/100000181","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000181","name":"Air Force Office of Scientific Research","doi-asserted-by":"publisher","award":["1019984"],"award-info":[{"award-number":["1019984"]}],"id":[{"id":"10.13039\/100000181","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Sci Rep"],"DOI":"10.1038\/s41598-024-73568-5","type":"journal-article","created":{"date-parts":[[2024,10,20]],"date-time":"2024-10-20T10:01:43Z","timestamp":1729418503000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["Enhancing antibacterial efficacy through macrocyclic host complexation of fluoroquinolone antibiotics for overcoming resistance"],"prefix":"10.1038","volume":"14","author":[{"given":"Suchitra D.","family":"Panigrahi","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Karoline C.","family":"Klebba","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Emily N.","family":"Rodriguez","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Collin M.","family":"Mayhan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nalinikanth","family":"Kotagiri","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Harshita","family":"Kumari","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2024,10,20]]},"reference":[{"key":"73568_CR1","doi-asserted-by":"publisher","first-page":"S122","DOI":"10.1038\/nm1145","volume":"10","author":"SB Levy","year":"2004","unstructured":"Levy, S. B. & Bonnie, M. Antibacterial resistance worldwide: Causes, challenges and responses. Nat. Med. 10, S122\u2013S129. https:\/\/doi.org\/10.1038\/nm1145 (2004).","journal-title":"Nat. Med."},{"key":"73568_CR2","unstructured":"L, C. A. & Adhar, M. Compositions and methods for affecting virulence determinants in bacteria\u00a0(2008)."},{"key":"73568_CR3","doi-asserted-by":"publisher","first-page":"1761","DOI":"10.1056\/NEJMp1408040","volume":"371","author":"C Nathan","year":"2014","unstructured":"Nathan, C. & Cars, O. Antibiotic resistance\u2014problems, progress, and prospects. N. Engl. J. Med. 371, 1761\u20131763. https:\/\/doi.org\/10.1056\/NEJMp1408040 (2014).","journal-title":"N. Engl. J. Med."},{"key":"73568_CR4","doi-asserted-by":"publisher","first-page":"65","DOI":"10.1038\/nrmicro727","volume":"1","author":"C Walsh","year":"2003","unstructured":"Walsh, C. Where will new antibiotics come from? Nat. Rev. Microbiol. 1, 65\u201370. https:\/\/doi.org\/10.1038\/nrmicro727 (2003).","journal-title":"Nat. Rev. Microbiol."},{"key":"73568_CR5","doi-asserted-by":"publisher","first-page":"1089","DOI":"10.1126\/science.1176667","volume":"325","author":"MA Fischbach","year":"2009","unstructured":"Fischbach, M. A. & Walsh, C. T. Antibiotics for emerging pathogens. Sci. (American Association Advancement Science). 325, 1089\u20131093. https:\/\/doi.org\/10.1126\/science.1176667 (2009).","journal-title":"Sci. (American Association Advancement Science)"},{"key":"73568_CR6","doi-asserted-by":"publisher","first-page":"452","DOI":"10.1126\/science.99.2579.452","volume":"99","author":"WMM Kirby","year":"1944","unstructured":"Kirby, W. M. M. Extraction of a highly potent penicillin inactivator from penicillin resistant staphylococci. Sci. (American Association Advancement Science). 99, 452\u2013453. https:\/\/doi.org\/10.1126\/science.99.2579.452 (1944).","journal-title":"Sci. (American Association Advancement Science)"},{"key":"73568_CR7","doi-asserted-by":"publisher","first-page":"3","DOI":"10.1007\/82_2016_492","volume":"398","author":"E Medina","year":"2016","unstructured":"Medina, E. & Pieper, D. H. Tackling threats and future problems of Multidrug-resistant Bacteria. Curr. Top. Microbiol. Immunol. 398, 3\u201333. https:\/\/doi.org\/10.1007\/82_2016_492 (2016).","journal-title":"Curr. Top. Microbiol. Immunol."},{"key":"73568_CR8","doi-asserted-by":"publisher","first-page":"309","DOI":"10.1179\/2047773215Y.0000000030","volume":"109","author":"F Prestinaci","year":"2015","unstructured":"Prestinaci, F., Pezzotti, P. & Pantosti, A. Antimicrobial resistance: A global multifaceted phenomenon. Pathogens Glob. Health 109, 309\u2013318. https:\/\/doi.org\/10.1179\/2047773215Y.0000000030 (2015).","journal-title":"Pathogens Glob. Health"},{"key":"73568_CR9","doi-asserted-by":"publisher","first-page":"526","DOI":"10.2307\/1296312","volume":"22","author":"TH Jukes","year":"1972","unstructured":"Jukes, T. H. Antibiotics in animal feeds and animal production. Bioscience. 22, 526\u2013534. https:\/\/doi.org\/10.2307\/1296312 (1972).","journal-title":"Bioscience"},{"key":"73568_CR10","doi-asserted-by":"publisher","first-page":"3263","DOI":"10.2174\/1381612043383250","volume":"10","author":"GK Khuller","year":"2004","unstructured":"Khuller, G. K., Kapur, M. & Sharma, S. Liposome technology for drug delivery against mycobacterial infections. Curr. Pharm. Design. 10, 3263\u20133274. https:\/\/doi.org\/10.2174\/1381612043383250 (2004).","journal-title":"Curr. Pharm. Design"},{"key":"73568_CR11","doi-asserted-by":"publisher","first-page":"3988","DOI":"10.1016\/j.arabjc.2019.04.007","volume":"13","author":"S Khalid","year":"2020","unstructured":"Khalid, S. et al. Calixarene coated gold nanoparticles as a novel therapeutic agent. Arab. J. Chem. 13, 3988\u20133996. https:\/\/doi.org\/10.1016\/j.arabjc.2019.04.007 (2020).","journal-title":"Arab. J. Chem."},{"key":"73568_CR12","doi-asserted-by":"publisher","first-page":"2177","DOI":"10.1021\/acs.chemmater.3c03322","volume":"36","author":"X Wang","year":"2024","unstructured":"Wang, X., Ma, L., Li, C. & Yang, Y. W. Macrocycle-based antibacterial materials. Chem. Mater. 36, 2177\u20132193. https:\/\/doi.org\/10.1021\/acs.chemmater.3c03322 (2024).","journal-title":"Chem. Mater."},{"key":"73568_CR13","doi-asserted-by":"publisher","first-page":"e202301857","DOI":"10.1002\/anie.202301857","volume":"62","author":"X Du","year":"2023","unstructured":"Du, X. et al. Synthesis of Cationic Biphen[4, 5]arenes as Biofilm disruptors. Angew. Chem. Int. Ed. 62, e202301857\u2013n. https:\/\/doi.org\/10.1002\/anie.202301857 (2023).","journal-title":"Angew. Chem. Int. Ed."},{"key":"73568_CR14","doi-asserted-by":"publisher","unstructured":"Yan, S. et al. Biodegradable Supramolecular Materials Based on Cationic Polyaspartamides and Pillar[5]arene for Targeting Gram-Positive Bacteria and Mitigating Antimicrobial Resistance. Adv. Funct. Mater.\u00a029, n\/a-n\/a\u00a0(2019). https:\/\/doi.org\/10.1002\/adfm.201904683","DOI":"10.1002\/adfm.201904683"},{"key":"73568_CR15","doi-asserted-by":"publisher","first-page":"10180","DOI":"10.1021\/acsami.7b00873","volume":"9","author":"Q Li","year":"2017","unstructured":"Li, Q. et al. Construction of Supramolecular Nanoassembly for responsive bacterial elimination and effective bacterial detection. ACS Appl. Mater. Interfaces. 9, 10180\u201310189. https:\/\/doi.org\/10.1021\/acsami.7b00873 (2017).","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"73568_CR16","doi-asserted-by":"publisher","first-page":"25767","DOI":"10.1021\/acsami.7b06483","volume":"9","author":"T Wei","year":"2017","unstructured":"Wei, T., Zhan, W., Yu, Q. & Chen, H. Smart Biointerface with Photoswitched functions between bactericidal activity and Bacteria-releasing ability. ACS Appl. Mater. Interfaces. 9, 25767\u201325774. https:\/\/doi.org\/10.1021\/acsami.7b06483 (2017).","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"73568_CR17","doi-asserted-by":"publisher","first-page":"2723","DOI":"10.1021\/cr020080k","volume":"104","author":"GW Gokel","year":"2004","unstructured":"Gokel, G. W., Leevy, W. M. & Weber, M. E. Crown Ethers: sensors for ions and molecular scaffolds for materials and Biological models. Chem. Rev. 104, 2723\u20132750. https:\/\/doi.org\/10.1021\/cr020080k (2004).","journal-title":"Chem. Rev."},{"key":"73568_CR18","doi-asserted-by":"publisher","first-page":"e202306427","DOI":"10.1002\/anie.202306427","volume":"62","author":"W Zhan","year":"2023","unstructured":"Zhan, W. et al. Tandem guest-host-receptor recognitions precisely Guide Ciprofloxacin to Eliminate Intracellular Staphylococcus aureus. Angew Chem. Int. Ed. Engl. 62, e202306427. https:\/\/doi.org\/10.1002\/anie.202306427 (2023).","journal-title":"Angew Chem. Int. Ed. Engl."},{"key":"73568_CR19","doi-asserted-by":"publisher","first-page":"13126","DOI":"10.1021\/jacs.3c01829","volume":"145","author":"JN Martins","year":"2023","unstructured":"Martins, J. N. et al. Photoswitchable Calixarene activators for controlled peptide transport across lipid membranes. J. Am. Chem. Soc. 145, 13126\u201313133. https:\/\/doi.org\/10.1021\/jacs.3c01829 (2023).","journal-title":"J. Am. Chem. Soc."},{"key":"73568_CR20","doi-asserted-by":"publisher","first-page":"6279","DOI":"10.1038\/s41467-022-33920-7","volume":"13","author":"JJ Li","year":"2022","unstructured":"Li, J. J. et al. Lactose azocalixarene drug delivery system for the treatment of multidrug-resistant pseudomonas aeruginosa infected diabetic ulcer. Nat. Commun. 13, 6279\u20136279. https:\/\/doi.org\/10.1038\/s41467-022-33920-7 (2022).","journal-title":"Nat. Commun."},{"key":"73568_CR21","doi-asserted-by":"publisher","first-page":"4839","DOI":"10.1021\/acs.nanolett.2c01203","volume":"22","author":"QT Ji","year":"2022","unstructured":"Ji, Q. T. et al. Cucurbit[7]uril-Mediated Supramolecular Bactericidal nanoparticles: their assembly process, controlled release, and Safe Treatment of Intractable Plant Bacterial diseases. Nano Lett. 22, 4839\u20134847. https:\/\/doi.org\/10.1021\/acs.nanolett.2c01203 (2022).","journal-title":"Nano Lett."},{"key":"73568_CR22","doi-asserted-by":"publisher","first-page":"3546","DOI":"10.1038\/s41467-019-11553-7","volume":"10","author":"J Chen","year":"2019","unstructured":"Chen, J. et al. Supramolecular trap for catching polyamines in cells as an anti-tumor strategy. Nat. Commun. 10, 3546\u20133548. https:\/\/doi.org\/10.1038\/s41467-019-11553-7 (2019).","journal-title":"Nat. Commun."},{"key":"73568_CR23","doi-asserted-by":"publisher","first-page":"e2301721","DOI":"10.1002\/adma.202301721","volume":"36","author":"ZQ Wang","year":"2024","unstructured":"Wang, Z. Q., Wang, X. & Yang, Y. W. Pillararene-based supramolecular polymers for adsorption and separation. Adv. Mater. (Weinheim). 36, e2301721\u2013n. https:\/\/doi.org\/10.1002\/adma.202301721 (2024).","journal-title":"Adv. Mater. (Weinheim)"},{"key":"73568_CR24","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202411261","author":"D Li","year":"2024","unstructured":"Li, D., Wu, G., Zhu, Y. K. & Yang, Y. W. Phenyl-extended Resorcin[4]arenes: synthesis and highly efficient iodine adsorption. Angew. Chem. Int. Ed. https:\/\/doi.org\/10.1002\/anie.202411261 (2024).","journal-title":"Angew. Chem. Int. Ed."},{"key":"73568_CR25","doi-asserted-by":"publisher","first-page":"603","DOI":"10.1592\/phco.19.8.603.31529","volume":"19","author":"DA Stevens","year":"1999","unstructured":"Stevens, D. A. Itraconazole in Cyclodextrin Solution. Pharmacotherapy. 19, 603\u2013611. https:\/\/doi.org\/10.1592\/phco.19.8.603.31529 (1999).","journal-title":"Pharmacotherapy"},{"key":"73568_CR26","doi-asserted-by":"crossref","unstructured":"Anjani, Q. A. O. X. et al. Inclusion complexes of rifampicin with native and derivatized cyclodextrins: In silico modeling, formulation, and characterization. LID \u2013\u2009LID \u2013\u200920.\u00a010.3390\/ph15010020","DOI":"10.3390\/ph15010020"},{"key":"73568_CR27","doi-asserted-by":"publisher","first-page":"9657","DOI":"10.1021\/acs.chemrev.8b00605","volume":"119","author":"R Kumar","year":"2019","unstructured":"Kumar, R. et al. Revisiting fluorescent calixarenes: From molecular sensors to smart materials. Chem. Rev. 119, 9657\u20139721. https:\/\/doi.org\/10.1021\/acs.chemrev.8b00605 (2019).","journal-title":"Chem. Rev."},{"key":"73568_CR28","first-page":"16","volume":"4","author":"V Saluja","year":"2013","unstructured":"Saluja, V. & Sekhon, B. S. Calixarenes and cucurbiturils: Pharmaceutial and biomedical applications. J. Pharm. Educ. Res. 4, 16\u201325 (2013).","journal-title":"J. Pharm. Educ. Res."},{"key":"73568_CR29","doi-asserted-by":"crossref","unstructured":"Dawn, A., Chandra, H., Ade-Browne, C., Yadav, J. & Kumari, H. Frontispiece: Multifaceted supramolecular interactions from C\u2010Methylresorcin[4]arene lead to an enhancement in in vitro antibacterial activity of Gatifloxacin. Chem. Eur. J.\u00a0 23,\u00a0n\/a-n\/a (2017).","DOI":"10.1002\/chem.201787264"},{"key":"73568_CR30","doi-asserted-by":"crossref","unstructured":"Kumari, H., Deakyne, C. A. & Atwood, J. L. In Macrocyclic and Supramolecular Chemistry. 325\u2013345 (eds Izatt, R. M.) (Wiley, 2016).","DOI":"10.1002\/9781119053859.ch15"},{"key":"73568_CR31","doi-asserted-by":"publisher","first-page":"142","DOI":"10.1080\/10610270802308411","volume":"21","author":"NK Beyeh","year":"2009","unstructured":"Beyeh, N. K., Valkonen, A. & Rissanen, K. Encapsulation of tetramethylphosphonium cations. Supramol. Chem. 21, 142\u2013148. https:\/\/doi.org\/10.1080\/10610270802308411 (2009).","journal-title":"Supramol. Chem."},{"key":"73568_CR32","doi-asserted-by":"publisher","first-page":"1803","DOI":"10.1039\/b809503e","volume":"10","author":"S Busi","year":"2008","unstructured":"Busi, S., Saxell, H., Fr\u00f6hlich, R. & Rissanen, K. The role of cation\u22ef\u03c0 interactions in capsule formation: Co-crystals of resorcinarenes and alkyl ammonium salts. CrystEngComm 10, 1803\u20131809. https:\/\/doi.org\/10.1039\/b809503e (2008).","journal-title":"CrystEngComm"},{"key":"73568_CR33","doi-asserted-by":"publisher","first-page":"6838","DOI":"10.1021\/acs.orglett.0c02357","volume":"22","author":"M Chwastek","year":"2020","unstructured":"Chwastek, M. & Szumna, A. Higher analogues of resorcinarenes and pyrogallolarenes: Bricks for Supramolecular Chemistry. Org. Lett. 22, 6838\u20136841. https:\/\/doi.org\/10.1021\/acs.orglett.0c02357 (2020).","journal-title":"Org. Lett."},{"key":"73568_CR34","doi-asserted-by":"publisher","first-page":"65","DOI":"10.1023\/A:1020404220640","volume":"43","author":"EK Kazakova","year":"2002","unstructured":"Kazakova, E. K. et al. The Complexation properties of the water-soluble tetrasulfonatomethylcalix 4 resorcinarene toward \u03b1-Aminoacids. J. Incl. Phenom. Macrocyclic Chem. 43, 65\u201369 (2002).","journal-title":"J. Incl. Phenom. Macrocyclic Chem."},{"key":"73568_CR35","doi-asserted-by":"publisher","first-page":"201","DOI":"10.1007\/s10847-021-01119-w","volume":"102","author":"JL Liu","year":"2022","unstructured":"Liu, J. L. et al. Functional modification, self-assembly and application of calix[4]resorcinarenes. J. Incl. Phenom. Macrocyclic Chem. 102, 201\u2013233. https:\/\/doi.org\/10.1007\/s10847-021-01119-w (2022).","journal-title":"J. Incl. Phenom. Macrocyclic Chem."},{"key":"73568_CR36","doi-asserted-by":"publisher","first-page":"2367","DOI":"10.1021\/acs.cgd.9b01540","volume":"20","author":"K Twum","year":"2020","unstructured":"Twum, K. et al. Host\u2013guest interactions of Sodiumsulfonatomethyleneresorcinarene and quaternary ammonium Halides: An experimental\u2013computational analysis of the guest inclusion properties. Cryst. Growth. Des. 20, 2367\u20132376. https:\/\/doi.org\/10.1021\/acs.cgd.9b01540 (2020).","journal-title":"Cryst. Growth. Des."},{"key":"73568_CR37","doi-asserted-by":"publisher","first-page":"2022","DOI":"10.1039\/d1md00294e","volume":"12","author":"K Twum","year":"2021","unstructured":"Twum, K. et al. Functionalized resorcinarenes effectively disrupt the aggregation of \u03b1A66-80 crystallin peptide related to cataracts. RSC Med. Chem. 12, 2022\u20132030. https:\/\/doi.org\/10.1039\/d1md00294e (2021).","journal-title":"RSC Med. Chem."},{"key":"73568_CR38","first-page":"23","volume":"14","author":"M Charnley","year":"2007","unstructured":"Charnley, M. et al. Evaluation of anti-inflammatory and antimicrobial resorcinarene-peptides for biomaterial modification. Eur. Cells Mater. 14, 23 (2007).","journal-title":"Eur. Cells Mater."},{"key":"73568_CR39","doi-asserted-by":"publisher","first-page":"1378","DOI":"10.1021\/acs.cgd.2c00895","volume":"23","author":"SD Panigrahi","year":"2023","unstructured":"Panigrahi, S. D. et al. Supramolecule-driven host\u2013guest co-crystallization of cyclic polyphenols with anti-fibrotic pharmaceutical drug. Cryst. Growth. Des. 23, 1378\u20131388. https:\/\/doi.org\/10.1021\/acs.cgd.2c00895 (2023).","journal-title":"Cryst. Growth. Des."},{"key":"73568_CR40","doi-asserted-by":"publisher","first-page":"49","DOI":"10.3390\/pharmaceutics14010049","volume":"14","author":"H Fael","year":"2021","unstructured":"Fael, H., Barbas, R., Prohens, R., R\u00e0fols, C. & Fuguet, E. Synthesis and characterization of a new norfloxacin\/ resorcinol cocrystal with enhanced solubility and dissolution profile. Pharmaceutics. 14, 49. https:\/\/doi.org\/10.3390\/pharmaceutics14010049 (2021).","journal-title":"Pharmaceutics"},{"key":"73568_CR41","doi-asserted-by":"publisher","first-page":"1418","DOI":"10.1021\/acs.cgd.0c01709","volume":"21","author":"L Bofill","year":"2021","unstructured":"Bofill, L., de Sande, D., Barbas, R. & Prohens, R. A. New and highly stable cocrystal of vitamin D3 for use in enhanced food supplements. Cryst. Growth. Des. 21, 1418\u20131423. https:\/\/doi.org\/10.1021\/acs.cgd.0c01709 (2021).","journal-title":"Cryst. Growth. Des."},{"key":"73568_CR42","doi-asserted-by":"publisher","first-page":"4135","DOI":"10.1021\/cg200704s","volume":"11","author":"P Sanphui","year":"2011","unstructured":"Sanphui, P., Goud, N. R., Khandavilli, U. B. R. & Nangia, A. Fast dissolving curcumin cocrystals. Cryst. Growth. Des. 11, 4135\u20134145. https:\/\/doi.org\/10.1021\/cg200704s (2011).","journal-title":"Cryst. Growth. Des."},{"key":"73568_CR43","doi-asserted-by":"publisher","first-page":"61","DOI":"10.5599\/admet.6.1.497","volume":"6","author":"C R\u00e0fols","year":"2018","unstructured":"R\u00e0fols, C. et al. Dissolution rate of ciprofloxacin and its cocrystal with resorcinol. ADMET DMPK. 6, 61\u201370. https:\/\/doi.org\/10.5599\/admet.6.1.497 (2018).","journal-title":"ADMET DMPK"},{"key":"73568_CR44","doi-asserted-by":"publisher","first-page":"1719","DOI":"10.1039\/c9md00120d","volume":"10","author":"TDM Pham","year":"2019","unstructured":"Pham, T. D. M., Ziora, Z. M. & Blaskovich, M. A. T. Quinolone antibiotics. MedChemComm. 10, 1719\u20131739. https:\/\/doi.org\/10.1039\/c9md00120d (2019).","journal-title":"MedChemComm"},{"key":"73568_CR45","doi-asserted-by":"publisher","unstructured":"Bush, N. G., Diez-Santos, I., Abbott, L. R. & Maxwell, A. Quinolones: Mechanism, lethality and their contributions to Antibiotic Resistance. Molecules\u00a025.\u00a0https:\/\/doi.org\/10.3390\/molecules25235662 (2020).","DOI":"10.3390\/molecules25235662"},{"key":"73568_CR46","first-page":"455","volume":"65","author":"CM Oliphant","year":"2002","unstructured":"Oliphant, C. M. & Green, G. M. Quinolones: A comprehensive review. Am. Fam Phys. 65, 455\u2013464 (2002).","journal-title":"Am. Fam Phys."},{"key":"73568_CR47","doi-asserted-by":"publisher","first-page":"337","DOI":"10.3201\/eid0702.010239","volume":"7","author":"DC Hooper","year":"2001","unstructured":"Hooper, D. C. Emerging mechanisms of fluoroquinolone resistance. Emerg. Infect. Dis. 7, 337\u2013341. https:\/\/doi.org\/10.3201\/eid0702.010239 (2001).","journal-title":"Emerg. Infect. Dis."},{"key":"73568_CR48","doi-asserted-by":"crossref","unstructured":"Mart\u00ednez, J. L. In Antibiotic Drug Resistance (Capelo\u2010Mart\u00ednez,\u00a0J.-L. & Igrejas, G. eds.) 39\u201355 (Wiley, 2019).","DOI":"10.1002\/9781119282549.ch2"},{"key":"73568_CR49","doi-asserted-by":"publisher","first-page":"3879","DOI":"10.1016\/j.bmc.2009.04.027","volume":"17","author":"GEDAA Abuo-Rahma","year":"2009","unstructured":"Abuo-Rahma, G. E. D. A. A., Sarhan, H. A. & Gad, G. F. M. Design, synthesis, antibacterial activity and physicochemical parameters of novel N-4-piperazinyl derivatives of norfloxacin. Bioorg. Med. Chem. 17, 3879\u20133886. https:\/\/doi.org\/10.1016\/j.bmc.2009.04.027 (2009).","journal-title":"Bioorg. Med. Chem."},{"key":"73568_CR50","doi-asserted-by":"publisher","first-page":"1358","DOI":"10.1021\/jm00186a014","volume":"23","author":"H Koga","year":"1980","unstructured":"Koga, H., Itoh, A., Murayama, S., Suzue, S. & Irikura, T. Structure-activity relationships of antibacterial 6,7- and 7,8-disubstituted 1-alkyl-1,4-dihydro-4-oxoquinoline-3-carboxylic acids. J. Med. Chem. 23, 1358\u20131363. https:\/\/doi.org\/10.1021\/jm00186a014 (1980).","journal-title":"J. Med. Chem."},{"key":"73568_CR51","doi-asserted-by":"publisher","first-page":"4536","DOI":"10.1016\/j.bmcl.2005.07.005","volume":"15","author":"A Foroumadi","year":"2005","unstructured":"Foroumadi, A., Emami, S., Mehni, M., Moshafi, M. H. & Shafiee, A. Synthesis and antibacterial activity of N-[2-(5-bromothiophen-2-yl)-2-oxoethyl] and N-[(2-5-bromothiophen-2-yl)-2-oximinoethyl] derivatives of piperazinyl quinolones. Bioorg. Med. Chem. Lett. 15, 4536\u20134539. https:\/\/doi.org\/10.1016\/j.bmcl.2005.07.005 (2005).","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"73568_CR52","doi-asserted-by":"publisher","first-page":"394","DOI":"10.1021\/jm00153a015","volume":"29","author":"JM Domagala","year":"1986","unstructured":"Domagala, J. M. et al. New structure-activity relationships of the quinolone antibacterials using the target enzyme. The development and application of a DNA gyrase assay. J. Med. Chem. 29, 394\u2013404. https:\/\/doi.org\/10.1021\/jm00153a015 (1986).","journal-title":"J. Med. Chem."},{"key":"73568_CR53","doi-asserted-by":"publisher","first-page":"228","DOI":"10.1016\/j.molstruc.2018.04.045","volume":"1166","author":"ZI Szab\u00f3","year":"2018","unstructured":"Szab\u00f3, Z. I. et al. Equilibrium, structural and antibacterial characterization of moxifloxacin-\u03b2-cyclodextrin complex. J. Mol. Struct. 1166, 228\u2013236. https:\/\/doi.org\/10.1016\/j.molstruc.2018.04.045 (2018).","journal-title":"J. Mol. Struct."},{"key":"73568_CR54","doi-asserted-by":"publisher","first-page":"13925","DOI":"10.1038\/s41598-018-32312-6","volume":"8","author":"HS El-Sheshtawy","year":"2018","unstructured":"El-Sheshtawy, H. S. et al. A supramolecular approach for enhanced antibacterial activity and extended shelf-life of fluoroquinolone drugs with cucurbit[7]uril. Sci. Rep. 8, 13925. https:\/\/doi.org\/10.1038\/s41598-018-32312-6 (2018).","journal-title":"Sci. Rep."},{"key":"73568_CR55","doi-asserted-by":"publisher","first-page":"194","DOI":"10.1016\/j.colsurfb.2014.01.028","volume":"118","author":"DF Su\u00e1rez","year":"2014","unstructured":"Su\u00e1rez, D. F. et al. Structural and thermodynamic characterization of doxycycline\/\u03b2-cyclodextrin supramolecular complex and its bacterial membrane interactions. Colloids Surf. B Biointerfaces 118, 194\u2013201. https:\/\/doi.org\/10.1016\/j.colsurfb.2014.01.028 (2014).","journal-title":"Colloids Surf. B Biointerfaces"},{"key":"73568_CR56","doi-asserted-by":"publisher","first-page":"2321","DOI":"10.3390\/ijerph15102321","volume":"15","author":"M Miklasi\u0144ska-Majdanik","year":"2018","unstructured":"Miklasi\u0144ska-Majdanik, M., K\u0119pa, M., Wojtyczka, R. D., Idzik, D. & W\u0105sik, T. J. Phenolic compounds diminish antibiotic resistance of Staphylococcus aureus clinical strains. Int. J. Environ. Res. Public Health 15, 2321. https:\/\/doi.org\/10.3390\/ijerph15102321 (2018).","journal-title":"Int. J. Environ. Res. Public Health"},{"key":"73568_CR57","doi-asserted-by":"publisher","first-page":"1243","DOI":"10.1111\/1541-4337.12298","volume":"16","author":"C Papuc","year":"2017","unstructured":"Papuc, C., Goran, G. V., Predescu, C. N., Nicorescu, V. & Stefan, G. Plant polyphenols as antioxidant and antibacterial agents for shelf-life extension of meat and meat products: Classification, structures, sources, and action mechanisms. Compr. Rev. Food Sci. Food Saf. 16, 1243\u20131268. https:\/\/doi.org\/10.1111\/1541-4337.12298 (2017).","journal-title":"Compr. Rev. Food Sci. Food Saf."},{"key":"73568_CR58","doi-asserted-by":"publisher","first-page":"25","DOI":"10.3390\/medicines4020025","volume":"4","author":"S Mac\u00e9","year":"2017","unstructured":"Mac\u00e9, S., Truelstrup Hansen, L. & Rupasinghe, H. P. V. Anti-bacterial activity of phenolic compounds against Streptococcus pyogenes. Medicines (Basel Switzerland) 4, 25. https:\/\/doi.org\/10.3390\/medicines4020025 (2017).","journal-title":"Medicines (Basel Switzerland)"},{"key":"73568_CR59","doi-asserted-by":"publisher","first-page":"447","DOI":"10.1021\/acsabm.8b00648","volume":"2","author":"X Wang","year":"2019","unstructured":"Wang, X. et al. Trojan antibiotics: New weapons for fighting against drug resistance. ACS Appl. Bio Mater. 2, 447\u2013453. https:\/\/doi.org\/10.1021\/acsabm.8b00648 (2019).","journal-title":"ACS Appl. Bio Mater."},{"key":"73568_CR60","doi-asserted-by":"publisher","first-page":"29","DOI":"10.3762\/bjoc.12.5","volume":"12","author":"M Kfoury","year":"2016","unstructured":"Kfoury, M. et al. Determination of formation constants and structural characterization of cyclodextrin inclusion complexes with two phenolic isomers: Carvacrol and thymol. Beilstein J. Org. Chem. 12, 29\u201342. https:\/\/doi.org\/10.3762\/bjoc.12.5 (2016).","journal-title":"Beilstein J. Org. Chem."},{"key":"73568_CR61","doi-asserted-by":"publisher","first-page":"285","DOI":"10.1016\/S0928-0987(03)00025-3","volume":"18","author":"CM Fernandes","year":"2003","unstructured":"Fernandes, C. M., Carvalho, R. A., Pereira da Costa, S. & Veiga, F. J. B. Multimodal molecular encapsulation of nicardipine hydrochloride by \u03b2-cyclodextrin, hydroxypropyl-\u03b2-cyclodextrin and triacetyl-\u03b2-cyclodextrin in solution. Structural studies by 1H NMR and ROESY experiments. Eur. J. Pharm. Sci. 18, 285\u2013296. https:\/\/doi.org\/10.1016\/S0928-0987(03)00025-3 (2003).","journal-title":"Eur. J. Pharm. Sci."},{"key":"73568_CR62","doi-asserted-by":"publisher","first-page":"1746","DOI":"10.1021\/acs.joc.5b02909","volume":"81","author":"F Ulatowski","year":"2016","unstructured":"Ulatowski, F., D\u0105browa, K., Ba\u0142akier, T. & Jurczak, J. Recognizing the limited applicability of job plots in studying host\u2013guest interactions in supramolecular chemistry. J. Org. Chem. 81, 1746\u20131756. https:\/\/doi.org\/10.1021\/acs.joc.5b02909 (2016).","journal-title":"J. Org. Chem."},{"key":"73568_CR63","doi-asserted-by":"publisher","first-page":"6311","DOI":"10.1016\/j.bmc.2009.07.060","volume":"17","author":"B Yang","year":"2009","unstructured":"Yang, B., Lin, J., Chen, Y. & Liu, Y. Artemether\/hydroxypropyl-\u03b2-cyclodextrin host\u2013guest system: Characterization, phase-solubility and inclusion mode. Bioorg. Med. Chem. 17, 6311\u20136317. https:\/\/doi.org\/10.1016\/j.bmc.2009.07.060 (2009).","journal-title":"Bioorg. Med. Chem."},{"key":"73568_CR64","doi-asserted-by":"publisher","first-page":"3217","DOI":"10.1016\/j.bmc.2007.02.035","volume":"15","author":"C Jullian","year":"2007","unstructured":"Jullian, C., Miranda, S., Zapata-Torres, G., Mendiz\u00e1bal, F. & Olea-Azar, C. Studies of inclusion complexes of natural and modified cyclodextrin with (+)catechin by NMR and molecular modeling. Bioorg. Med. Chem. 15, 3217\u20133224. https:\/\/doi.org\/10.1016\/j.bmc.2007.02.035 (2007).","journal-title":"Bioorg. Med. Chem."},{"key":"73568_CR65","doi-asserted-by":"publisher","first-page":"1755","DOI":"10.1021\/cr970019t","volume":"98","author":"HJ Schneider","year":"1998","unstructured":"Schneider, H. J., Hacket, F., R\u00fcdiger, V. & Ikeda, H. NMR studies of cyclodextrins and cyclodextrin complexes. Chem. Rev. 98, 1755\u20131786. https:\/\/doi.org\/10.1021\/cr970019t (1998).","journal-title":"Chem. Rev."},{"key":"73568_CR66","doi-asserted-by":"publisher","first-page":"2625","DOI":"10.3390\/molecules28062625","volume":"28","author":"N Geue","year":"2023","unstructured":"Geue, N., Alc\u00e1zar, J. J. & Campod\u00f3nico, P. R. Influence of \u03b2-Cyclodextrin methylation on host-guest complex stability: A theoretical study of intra- and intermolecular interactions as well as host dimer formation. Molecules (Basel Switzerland) 28, 2625. https:\/\/doi.org\/10.3390\/molecules28062625 (2023).","journal-title":"Molecules (Basel Switzerland)"},{"key":"73568_CR67","doi-asserted-by":"publisher","first-page":"1061624","DOI":"10.3389\/fchem.2022.1061624","volume":"10","author":"CAB Freitas","year":"2023","unstructured":"Freitas, C. A. B. et al. Assessment of host\u2013guest molecular encapsulation of eugenol using \u03b2-cyclodextrin. Front. Chem. 10, 1061624\u20131061624. https:\/\/doi.org\/10.3389\/fchem.2022.1061624 (2023).","journal-title":"Front. Chem."},{"key":"73568_CR68","doi-asserted-by":"publisher","first-page":"430","DOI":"10.36468\/pharmaceutical-sciences.791","volume":"83","author":"AMS Alnaqbi","year":"2021","unstructured":"Alnaqbi, A. M. S., Bhongade, B. A. & Azzawi, A. New validated diffuse reflectance infrared Fourier transform spectroscopic method for the quantification of levofloxacin in pharmaceutical dosage form. Indian J. Pharm. Sci. 83, 430\u2013436. https:\/\/doi.org\/10.36468\/pharmaceutical-sciences.791 (2021).","journal-title":"Indian J. Pharm. Sci."},{"key":"73568_CR69","doi-asserted-by":"publisher","first-page":"25014","DOI":"10.1088\/2043-6262\/7\/2\/025014","volume":"7","author":"AS El-Houssiny","year":"2016","unstructured":"El-Houssiny, A. S. et al. Drug-polymer interaction between glucosamine sulfate and alginate nanoparticles: FTIR, DSC and dielectric spectroscopy studies. Adv. Nat. Sci. Nanosci. Nanatechnol. 7, 25014. https:\/\/doi.org\/10.1088\/2043-6262\/7\/2\/025014 (2016).","journal-title":"Adv. Nat. Sci. Nanosci. Nanatechnol."},{"key":"73568_CR70","doi-asserted-by":"publisher","first-page":"8","DOI":"10.1016\/j.molstruc.2013.08.035","volume":"1052","author":"S Seridi","year":"2013","unstructured":"Seridi, S., Seridi, A., Berredjem, M. & Kadri, M. Host\u2013guest interaction between 3,4-dihydroisoquinoline-2(1H)-sulfonamide and \u03b2-cyclodextrin: Spectroscopic and molecular modeling studies. J. Mol. Struct. 1052, 8\u201316. https:\/\/doi.org\/10.1016\/j.molstruc.2013.08.035 (2013).","journal-title":"J. Mol. Struct."},{"key":"73568_CR71","doi-asserted-by":"publisher","first-page":"1212","DOI":"10.3390\/molecules25051212","volume":"25","author":"D Zheng","year":"2020","unstructured":"Zheng, D., Xia, L., Ji, H., Jin, Z. & Bai, Y. A cyclodextrin-based controlled release system in the simulation of in vitro small intestine. Molecules (Basel Switzerland). 25, 1212. https:\/\/doi.org\/10.3390\/molecules25051212 (2020).","journal-title":"Molecules (Basel Switzerland)"},{"key":"73568_CR72","unstructured":"Braegelman, A. S. & Webber, M. J. Integrating stimuli-responsive properties in host-guest supramolecular drug delivery systems."},{"key":"73568_CR73","doi-asserted-by":"publisher","first-page":"e202300044","DOI":"10.1002\/chem.202300044","volume":"29","author":"L He","year":"2023","unstructured":"He, L., Zhang, T., Zhu, C., Yan, T. & Liu, J. Crown ether-based Ion transporters in Bilayer membranes. Chem. Eur. J. 29, e202300044-n. https:\/\/doi.org\/10.1002\/chem.202300044 (2023).","journal-title":"Chem. Eur. J."},{"key":"73568_CR74","doi-asserted-by":"publisher","first-page":"618","DOI":"10.1002\/anie.202013975","volume":"60","author":"S Guo","year":"2021","unstructured":"Guo, S. et al. Synthesis and bioactivity of guanidinium-functionalized pillar[5]arene as a biofilm disruptor. Angew. Chem. (Int. ed.) 60, 618\u2013623. https:\/\/doi.org\/10.1002\/anie.202013975 (2021).","journal-title":"Angew. Chem. (Int. ed.)"},{"key":"73568_CR75","doi-asserted-by":"publisher","unstructured":"Birhanu, B. T., Lee, E. B., Lee, S. J. & Park, S. C. Targeting salmonella typhimurium invasion and intracellular survival using pyrogallol. Front. Microbiol. 12. https:\/\/doi.org\/10.3389\/fmicb.2021.631426 (2021).","DOI":"10.3389\/fmicb.2021.631426"},{"key":"73568_CR76","doi-asserted-by":"publisher","first-page":"51","DOI":"10.1016\/j.jgar.2019.09.005","volume":"21","author":"N Narimisa","year":"2020","unstructured":"Narimisa, N., Amraei, F., Kalani, B. S., Mohammadzadeh, R. & Jazi, F. M. Effects of sub-inhibitory concentrations of antibiotics and oxidative stress on the expression of type II toxin-antitoxin system genes in Klebsiella pneumoniae. J. Glob. Antimicrob. Resist. 21, 51\u201356. https:\/\/doi.org\/10.1016\/j.jgar.2019.09.005 (2020).","journal-title":"J. Glob. Antimicrob. Resist."},{"key":"73568_CR77","doi-asserted-by":"publisher","first-page":"193","DOI":"10.1155\/1992\/793607","volume":"3","author":"GG Zhanel","year":"1992","unstructured":"Zhanel, G. G., Hoban, D. J. & Harding, G. K. Subinhibitory antimicrobial concentrations: A review of in vitro and in vivo data. Can. J. Infect. Dis. 3, 193\u2013201. https:\/\/doi.org\/10.1155\/1992\/793607 (1992).","journal-title":"Can. J. Infect. Dis."},{"key":"73568_CR78","doi-asserted-by":"publisher","first-page":"398","DOI":"10.1021\/js980370+","volume":"88","author":"M Bermejo","year":"1999","unstructured":"Bermejo, M. et al. Validation of a biophysical drug absorption model by the PATQSAR system. J. Pharm. Sci. 88, 398\u2013405. https:\/\/doi.org\/10.1021\/js980370+ (1999).","journal-title":"J. Pharm. Sci."},{"key":"73568_CR79","doi-asserted-by":"publisher","first-page":"317","DOI":"10.1016\/S0939-6411(02)00013-9","volume":"53","author":"MA Cabrera P\u00e9rez","year":"2002","unstructured":"Cabrera P\u00e9rez, M. A., Gonz\u00e1lez D\u0131\u0301az, H., Fern\u00e1ndez Teruel, C., Pl\u00e1-Delfina, J. M. & Bermejo Sanz, M. A novel approach to determining physicochemical and absorption properties of 6-fluoroquinolone derivatives: experimental assessment. Eur. J. Pharm. Biopharm. 53, 317\u2013325. https:\/\/doi.org\/10.1016\/S0939-6411(02)00013-9 (2002).","journal-title":"Eur. J. Pharm. Biopharm."},{"key":"73568_CR80","doi-asserted-by":"publisher","unstructured":"Beloshe, S. et al. Effect of method of preparation on pioglitazone HCl-\u03b2-cyclodextrin inclusion complexes. Asian J. Pharm.\u00a0 4.\u00a0https:\/\/doi.org\/10.4103\/0973-8398.68470 (2010).","DOI":"10.4103\/0973-8398.68470"},{"key":"73568_CR81","doi-asserted-by":"crossref","first-page":"179","DOI":"10.1016\/0378-5173(93)90155-9","volume":"90","author":"DL Ross","year":"1993","unstructured":"Ross, D. L., Elkinton, S. K. & Riley, C. M. Physicochemical properties of the fluoroquinolone antimicrobials .4. 1-Octanol-water partition-coefficients and their relationships to structure\u00a0 (VOL 88, PG 379, 1992). Int. J. Pharm. 90, 179\u2013179 (1993).","journal-title":"Int. J. Pharm."},{"key":"73568_CR82","doi-asserted-by":"publisher","first-page":"53","DOI":"10.1016\/s0378-5173(01)00646-9","volume":"220","author":"JL V\u00e1zquez","year":"2001","unstructured":"V\u00e1zquez, J. L. et al. Determination of the partition coefficients of a homologous series of ciprofloxacin: Influence of the N-4 piperazinyl alkylation on the antimicrobial activity. Int. J. Pharm. 220, 53\u201362. https:\/\/doi.org\/10.1016\/s0378-5173(01)00646-9 (2001).","journal-title":"Int. J. Pharm."},{"key":"73568_CR83","doi-asserted-by":"publisher","first-page":"2622","DOI":"10.1128\/AAC.36.12.2622","volume":"36","author":"S Bazile","year":"1992","unstructured":"Bazile, S., Moreau, N., Bouzard, D. & Essiz, M. Relationships among antibacterial activity, inhibition of DNA gyrase, and intracellular accumulation of 11 fluoroquinolones. Antimicrob. Agents Chemother. 36, 2622\u20132627. https:\/\/doi.org\/10.1128\/AAC.36.12.2622 (1992).","journal-title":"Antimicrob. Agents Chemother."},{"key":"73568_CR84","doi-asserted-by":"publisher","first-page":"535","DOI":"10.1128\/AAC.29.3.535","volume":"29","author":"K Hirai","year":"1986","unstructured":"Hirai, K., Aoyama, H., Irikura, T., Iyobe, S. & Mitsuhashi, S. Differences in susceptibility to quinolones of outer membrane mutants of Salmonella typhimurium and Escherichia coli. Antimicrob. Agents Chemother. 29, 535\u2013538. https:\/\/doi.org\/10.1128\/AAC.29.3.535 (1986).","journal-title":"Antimicrob. Agents Chemother."},{"key":"73568_CR85","doi-asserted-by":"publisher","first-page":"10111","DOI":"10.1016\/S0040-4039(00)01798-6","volume":"41","author":"EK Kazakova","year":"2000","unstructured":"Kazakova, E. K. et al. Novel water-soluble tetrasulfonatomethylcalix[4]resorcinarenes. Tetrahedron Lett. 41, 10111\u201310115. https:\/\/doi.org\/10.1016\/S0040-4039(00)01798-6 (2000).","journal-title":"Tetrahedron Lett."},{"key":"73568_CR86","doi-asserted-by":"crossref","unstructured":"Cheirsilp, B. & Rakmai, J. Inclusion complex formation of cyclodextrin with its guest and their applications. Bioelectromagnetics 2 (2017).","DOI":"10.15761\/BEM.1000108"},{"key":"73568_CR87","doi-asserted-by":"publisher","first-page":"e57264","DOI":"10.7554\/eLife.57264","volume":"9","author":"I Jarmoskaite","year":"2020","unstructured":"Jarmoskaite, I., AlSadhan, I., Vaidyanathan, P. P. & Herschlag, D. How to measure and evaluate binding affinities. eLife 9, e57264. https:\/\/doi.org\/10.7554\/eLife.57264 (2020).","journal-title":"eLife"},{"key":"73568_CR88","doi-asserted-by":"publisher","first-page":"260","DOI":"10.1006\/jmra.1995.1176","volume":"115","author":"DH Wu","year":"1995","unstructured":"Wu, D. H., Chen, A. D. & Johnson, C. S. An improved diffusion-ordered spectroscopy experiment incorporating bipolar-gradient pulses. J. Magn. Reson. Ser. A 115, 260\u2013264. https:\/\/doi.org\/10.1006\/jmra.1995.1176 (1995).","journal-title":"J. Magn. Reson. Ser. A"},{"key":"73568_CR89","doi-asserted-by":"publisher","first-page":"6183","DOI":"10.1021\/acs.jcim.3c01153","volume":"63","author":"DA Case","year":"2023","unstructured":"Case, D. A. et al. AmberTools. J. Chem. Inf. Model. 63, 6183\u20136191. https:\/\/doi.org\/10.1021\/acs.jcim.3c01153 (2023).","journal-title":"J. Chem. Inf. Model."},{"key":"73568_CR90","doi-asserted-by":"publisher","first-page":"1605","DOI":"10.1002\/jcc.20084","volume":"25","author":"EF Pettersen","year":"2004","unstructured":"Pettersen, E. F. et al. UCSF Chimera-A visualization system for exploratory research and analysis. J. Comput. Chem. 25, 1605\u20131612. https:\/\/doi.org\/10.1002\/jcc.20084 (2004).","journal-title":"J. Comput. Chem."},{"key":"73568_CR91","doi-asserted-by":"publisher","first-page":"3084","DOI":"10.1021\/ct400341p","volume":"9","author":"DR Roe","year":"2013","unstructured":"Roe, D. R., Cheatham, T. E. & PTRAJ,. Software for processing and analysis of molecular dynamics trajectory data. J. Chem. Theory Comput. 9, 3084\u20133095. https:\/\/doi.org\/10.1021\/ct400341p (2013).","journal-title":"J. Chem. Theory Comput."},{"key":"73568_CR92","doi-asserted-by":"publisher","first-page":"4069","DOI":"10.1021\/ct5004109","volume":"10","author":"AT Fenley","year":"2014","unstructured":"Fenley, A. T., Henriksen, N. M., Muddana, H. S. & Gilson, M. K. Bridging calorimetry and simulation through precise calculations of cucurbituril\u2013guest binding enthalpies. J. Chem. Theory Comput. 10, 4069\u20134078. https:\/\/doi.org\/10.1021\/ct5004109 (2014).","journal-title":"J. Chem. Theory Comput."},{"key":"73568_CR93","doi-asserted-by":"publisher","first-page":"46","DOI":"10.1021\/ct300515n","volume":"9","author":"KE Rogers","year":"2013","unstructured":"Rogers, K. E. et al. On the role of dewetting transitions in host\u2013guest binding free energy calculations. J. Chem. Theory Comput. 9, 46\u201353. https:\/\/doi.org\/10.1021\/ct300515n (2013).","journal-title":"J. Chem. Theory Comput."},{"key":"73568_CR94","doi-asserted-by":"publisher","first-page":"6792","DOI":"10.1039\/d2sc06471e","volume":"14","author":"SS \u00c7 naro lu","year":"2023","unstructured":"\u00c7 naro lu, S. S. & Biggin, P. C. The role of loop dynamics in the prediction of ligand-protein binding enthalpy. Chem. Sci. (Cambridge) 14, 6792\u20136685. https:\/\/doi.org\/10.1039\/d2sc06471e (2023).","journal-title":"Chem. Sci. (Cambridge)"},{"key":"73568_CR95","doi-asserted-by":"publisher","first-page":"461","DOI":"10.1063\/1.457480","volume":"91","author":"H Flyvbjerg","year":"1989","unstructured":"Flyvbjerg, H. & Petersen, H. G. Error estimates on averages of correlated data. J. Chem. Phys. 91, 461\u2013466. https:\/\/doi.org\/10.1063\/1.457480 (1989).","journal-title":"J. Chem. Phys."}],"container-title":["Scientific Reports"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.nature.com\/articles\/s41598-024-73568-5.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41598-024-73568-5","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41598-024-73568-5.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,10,24]],"date-time":"2024-10-24T05:17:25Z","timestamp":1729747045000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.nature.com\/articles\/s41598-024-73568-5"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,10,20]]},"references-count":95,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2024,12]]}},"alternative-id":["73568"],"URL":"https:\/\/doi.org\/10.1038\/s41598-024-73568-5","relation":{},"ISSN":["2045-2322"],"issn-type":[{"value":"2045-2322","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,10,20]]},"assertion":[{"value":"28 June 2024","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"18 September 2024","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"20 October 2024","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":"24637"}}