{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,23]],"date-time":"2026-05-23T12:05:29Z","timestamp":1779537929420,"version":"3.53.1"},"reference-count":39,"publisher":"Springer Science and Business Media LLC","issue":"3","license":[{"start":{"date-parts":[[2025,9,5]],"date-time":"2025-09-05T00:00:00Z","timestamp":1757030400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2025,9,5]],"date-time":"2025-09-05T00:00:00Z","timestamp":1757030400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Mol Divers"],"DOI":"10.1007\/s11030-025-11336-x","type":"journal-article","created":{"date-parts":[[2025,9,4]],"date-time":"2025-09-04T23:27:38Z","timestamp":1757028458000},"page":"3935-3947","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["In silico identification of peptidomimetic inhibitors targeting PXR and RXR interaction to overcome the inactivation of vitamin D in asthma"],"prefix":"10.1007","volume":"30","author":[{"given":"Boutaina","family":"Elgharbaoui","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"EL mehdi","family":"Bouricha","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kaoutar","family":"El guenouni","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Meryam","family":"Magri","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lahcen","family":"Belyamani","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Azeddine","family":"Ibrahimi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rachid","family":"ELjaoudi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Naima","family":"Elhafidi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2025,9,5]]},"reference":[{"key":"11336_CR1","unstructured":"2024 GINA Main Report - Global Initiative for Asthma - GINA. Accessed November 15, 2024. https:\/\/ginasthma.org\/2024-report\/"},{"issue":"4","key":"11336_CR2","doi-asserted-by":"publisher","first-page":"315","DOI":"10.1164\/RCCM.200906-0896OC","volume":"181","author":"WC Moore","year":"2010","unstructured":"Moore WC, Meyers DA, Wenzel SE et al (2010) Identification of asthma phenotypes using cluster analysis in the Severe Asthma Research Program. Am J Respir Crit Care Med 181(4):315\u2013323. https:\/\/doi.org\/10.1164\/RCCM.200906-0896OC","journal-title":"Am J Respir Crit Care Med"},{"issue":"1","key":"11336_CR3","doi-asserted-by":"publisher","first-page":"2593740","DOI":"10.1155\/2022\/2593740","volume":"2022","author":"H Mills","year":"2022","unstructured":"Mills H, Acquah R, Tang N et al (2022) [Retracted] biochemical behaviours of salmeterol\/fluticasone propionate in treating asthma and chronic obstructive pulmonary diseases (COPD). Emerg Med Int. 2022(1):2593740. https:\/\/doi.org\/10.1155\/2022\/2593740","journal-title":"Emerg Med Int."},{"issue":"3","key":"11336_CR4","doi-asserted-by":"publisher","first-page":"514","DOI":"10.3390\/ph3030514","volume":"3","author":"PJ Barnes","year":"2010","unstructured":"Barnes PJ (2010) Inhaled corticosteroids. Pharmaceuticals 3(3):514\u2013540. https:\/\/doi.org\/10.3390\/ph3030514","journal-title":"Pharmaceuticals"},{"key":"11336_CR5","doi-asserted-by":"publisher","DOI":"10.1155\/2022\/6735900","author":"F Salmanpour","year":"2022","unstructured":"Salmanpour F, Kian N, Samieefar N, Khazeei Tabari MA, Rezaei N (2022) Asthma and vitamin D deficiency: occurrence, immune mechanisms, and new perspectives. J Immunol Res. https:\/\/doi.org\/10.1155\/2022\/6735900","journal-title":"J Immunol Res"},{"issue":"9","key":"11336_CR6","doi-asserted-by":"publisher","first-page":"876","DOI":"10.1111\/EXD.14147","volume":"29","author":"MA Zmijewski","year":"2020","unstructured":"Zmijewski MA, Carlberg C (2020) Vitamin D receptor(s): in the nucleus but also at membranes? Exp Dermatol 29(9):876\u2013884. https:\/\/doi.org\/10.1111\/EXD.14147","journal-title":"Exp Dermatol"},{"issue":"1","key":"11336_CR7","doi-asserted-by":"publisher","first-page":"20","DOI":"10.15747\/ACNM.2022.14.1.20","volume":"14","author":"JW Jung","year":"2022","unstructured":"Jung JW, Park SY, Kim H (2022) Drug-induced vitamin deficiency. Ann Clin Nutr Metab 14(1):20\u201331. https:\/\/doi.org\/10.15747\/ACNM.2022.14.1.20","journal-title":"Ann Clin Nutr Metab"},{"key":"11336_CR8","doi-asserted-by":"publisher","DOI":"10.3389\/FENDO.2022.959902","author":"Y Lv","year":"2022","unstructured":"Lv Y, Luo YY, Ren HW, Li CJ, Xiang ZX, Luan ZL (2022) The role of pregnane X receptor (PXR) in substance metabolism. Front Endocrinol. https:\/\/doi.org\/10.3389\/FENDO.2022.959902","journal-title":"Front Endocrinol"},{"issue":"1","key":"11336_CR9","doi-asserted-by":"publisher","first-page":"73","DOI":"10.1016\/s0092-8674(00)80900-9","volume":"92","author":"SA Kliewer","year":"1998","unstructured":"Kliewer SA, Moore JT, Wade L et al (1998) An orphan nuclear receptor activated by pregnanes defines a novel steroid signaling pathway. Cell 92(1):73\u201382. https:\/\/doi.org\/10.1016\/s0092-8674(00)80900-9","journal-title":"Cell"},{"issue":"1","key":"11336_CR10","doi-asserted-by":"publisher","first-page":"177","DOI":"10.1172\/JCI21867","volume":"115","author":"JM Pascussi","year":"2005","unstructured":"Pascussi JM, Robert A, Nguyen M et al (2005) Possible involvement of pregnane X receptor\u2013enhanced CYP24 expression in drug-induced osteomalacia. J Clin Invest 115(1):177. https:\/\/doi.org\/10.1172\/JCI21867","journal-title":"J Clin Invest"},{"issue":"1","key":"11336_CR11","doi-asserted-by":"publisher","first-page":"14","DOI":"10.2133\/dmpk.23.14","volume":"23","author":"YP Lim","year":"2008","unstructured":"Lim YP, Huang J (2008) Interplay of pregnane X receptor with other nuclear receptors on gene regulation. Drug Metab Pharmacokinet 23(1):14\u201321. https:\/\/doi.org\/10.2133\/dmpk.23.14","journal-title":"Drug Metab Pharmacokinet"},{"issue":"1","key":"11336_CR12","doi-asserted-by":"publisher","first-page":"177","DOI":"10.1172\/JCI21867","volume":"115","author":"JM Pascussi","year":"2005","unstructured":"Pascussi JM, Robert A, Nguyen M et al (2005) Possible involvement of pregnane X receptor-enhanced CYP24 expression in drug-induced osteomalacia. J Clin Invest 115(1):177\u2013186. https:\/\/doi.org\/10.1172\/JCI21867","journal-title":"J Clin Invest"},{"issue":"3","key":"11336_CR13","doi-asserted-by":"publisher","first-page":"409","DOI":"10.1007\/s10989-017-9627-z","volume":"24","author":"T Farhadi","year":"2018","unstructured":"Farhadi T (2018) In silico designing of peptide inhibitors against pregnane X receptor: the novel candidates to control drug metabolism. Int J Pept Res Ther 24(3):409\u2013420. https:\/\/doi.org\/10.1007\/s10989-017-9627-z","journal-title":"Int J Pept Res Ther"},{"issue":"2","key":"11336_CR14","doi-asserted-by":"publisher","first-page":"129","DOI":"10.1016\/j.toxlet.2011.01.027","volume":"202","author":"Z Dvorak","year":"2011","unstructured":"Dvorak Z (2011) Drug\u2013drug interactions by azole antifungals: beyond a dogma of CYP3A4 enzyme activity inhibition. Toxicol Lett 202(2):129\u2013132. https:\/\/doi.org\/10.1016\/j.toxlet.2011.01.027","journal-title":"Toxicol Lett"},{"issue":"19","key":"11336_CR15","doi-asserted-by":"publisher","first-page":"13655","DOI":"10.1074\/jbc.M113.455485","volume":"288","author":"H Li","year":"2013","unstructured":"Li H, Redinbo MR, Venkatesh M et al (2013) Novel yeast-based strategy unveils antagonist binding regions on the nuclear xenobiotic receptor PXR. J Biol Chem 288(19):13655\u201313668. https:\/\/doi.org\/10.1074\/jbc.M113.455485","journal-title":"J Biol Chem"},{"issue":"4","key":"11336_CR16","doi-asserted-by":"publisher","first-page":"924","DOI":"10.1016\/j.jmb.2014.12.022","volume":"427","author":"JA Khan","year":"2015","unstructured":"Khan JA, Camac DM, Low S et al (2015) Developing adnectins that target SRC co-activator binding to PXR: a structural approach toward understanding promiscuity of PXR. J Mol Biol 427(4):924\u2013942. https:\/\/doi.org\/10.1016\/j.jmb.2014.12.022","journal-title":"J Mol Biol"},{"issue":"9","key":"11336_CR17","doi-asserted-by":"publisher","DOI":"10.3390\/ijms24097842","volume":"24","author":"A Monti","year":"2023","unstructured":"Monti A, Vitagliano L, Caporale A, Ruvo M, Doti N (2023) Targeting protein-protein interfaces with peptides: the contribution of chemical combinatorial peptide library approaches. Int J Mol Sci 24(9):7842. https:\/\/doi.org\/10.3390\/ijms24097842","journal-title":"Int J Mol Sci"},{"issue":"1","key":"11336_CR18","doi-asserted-by":"publisher","first-page":"70","DOI":"10.1002\/pro.3943","volume":"30","author":"EF Pettersen","year":"2021","unstructured":"Pettersen EF, Goddard TD, Huang CC et al (2021) UCSF chimerax: structure visualization for researchers, educators, and developers. Protein Sci 30(1):70\u201382. https:\/\/doi.org\/10.1002\/pro.3943","journal-title":"Protein Sci"},{"issue":"2","key":"11336_CR19","doi-asserted-by":"publisher","first-page":"127","DOI":"10.1093\/PROTEIN\/8.2.127","volume":"8","author":"AC Wallace","year":"1995","unstructured":"Wallace AC, Laskowski RA, Thornton JM (1995) LIGPLOT: a program to generate schematic diagrams of protein-ligand interactions. Protein Eng 8(2):127\u2013134. https:\/\/doi.org\/10.1093\/PROTEIN\/8.2.127","journal-title":"Protein Eng"},{"issue":"W1","key":"11336_CR20","doi-asserted-by":"publisher","first-page":"W322","DOI":"10.1093\/NAR\/GKZ397","volume":"47","author":"G Weng","year":"2019","unstructured":"Weng G, Wang E, Wang Z et al (2019) Hawkdock: a web server to predict and analyze the protein-protein complex based on computational docking and MM\/GBSA. Nucleic Acids Res 47(W1):W322\u2013W330. https:\/\/doi.org\/10.1093\/NAR\/GKZ397","journal-title":"Nucleic Acids Res"},{"key":"11336_CR21","doi-asserted-by":"publisher","DOI":"10.1093\/BIOINFORMATICS\/BTN268","author":"Y Bromberg","year":"2008","unstructured":"Bromberg Y, Rost B (2008) Comprehensive in silico mutagenesis highlights functionally important residues in proteins. Bioinformatics. https:\/\/doi.org\/10.1093\/BIOINFORMATICS\/BTN268","journal-title":"Bioinformatics"},{"key":"11336_CR22","doi-asserted-by":"publisher","DOI":"10.1177\/11779322241288703","author":"EM Bouricha","year":"2024","unstructured":"Bouricha EM, Hakmi M (2024) Investigating lasofoxifene efficacy against the Y537S + F404V double-mutant estrogen receptor alpha using molecular dynamics simulations. Bioinform Biol Insights. https:\/\/doi.org\/10.1177\/11779322241288703","journal-title":"Bioinform Biol Insights"},{"issue":"suppl_1","key":"11336_CR23","doi-asserted-by":"publisher","first-page":"D284","DOI":"10.1093\/NAR\/GKN727","volume":"37","author":"J Masciocchi","year":"2009","unstructured":"Masciocchi J, Frau G, Fanton M et al (2009) Mmsinc: a large-scale chemoinformatics database. Nucleic Acids Res 37(suppl_1):D284\u2013D290. https:\/\/doi.org\/10.1093\/NAR\/GKN727","journal-title":"Nucleic Acids Res"},{"issue":"16","key":"11336_CR24","doi-asserted-by":"publisher","first-page":"2785","DOI":"10.1002\/JCC.21256","volume":"30","author":"GM Morris","year":"2009","unstructured":"Morris GM, Ruth H, Lindstrom W et al (2009) AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem 30(16):2785\u20132791. https:\/\/doi.org\/10.1002\/JCC.21256","journal-title":"J Comput Chem"},{"issue":"2","key":"11336_CR25","doi-asserted-by":"publisher","first-page":"455","DOI":"10.1002\/JCC.21334","volume":"31","author":"O Trott","year":"2010","unstructured":"Trott O, Olson AJ (2010) Autodock vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization and multithreading. J Comput Chem 31(2):455. https:\/\/doi.org\/10.1002\/JCC.21334","journal-title":"J Comput Chem"},{"issue":"9","key":"11336_CR26","doi-asserted-by":"publisher","first-page":"4066","DOI":"10.1021\/ACS.JMEDCHEM.5B00104\/SUPPL_FILE\/JM5B00104_SI_001.PDF","volume":"58","author":"DEV Pires","year":"2015","unstructured":"Pires DEV, Blundell TL, Ascher DB (2015) pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures. J Med Chem 58(9):4066\u20134072. https:\/\/doi.org\/10.1021\/ACS.JMEDCHEM.5B00104\/SUPPL_FILE\/JM5B00104_SI_001.PDF","journal-title":"J Med Chem"},{"key":"11336_CR27","doi-asserted-by":"publisher","unstructured":"Bowers KJ, Chow DE, Xu H, et al. Scalable Algorithms for Molecular Dynamics Simulations on Commodity Clusters. Published online February 28, 2007:43-43. https:\/\/doi.org\/10.1109\/SC.2006.54","DOI":"10.1109\/SC.2006.54"},{"issue":"16","key":"11336_CR28","doi-asserted-by":"publisher","first-page":"1456","DOI":"10.1080\/08927022.2022.2097283","volume":"48","author":"EM Bouricha","year":"2022","unstructured":"Bouricha EM, Hakmi M, Kartti S, Zouaidia F, Ibrahimi A (2022) Mechanistic evidence from classical molecular dynamics and metadynamics revealed the mechanism of resistance to 4-hydroxy tamoxifen in estrogen receptor alpha Y537S mutant. Mol Simul 48(16):1456\u20131463. https:\/\/doi.org\/10.1080\/08927022.2022.2097283","journal-title":"Mol Simul"},{"issue":"8","key":"11336_CR29","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0012029","volume":"5","author":"R Patil","year":"2010","unstructured":"Patil R, Das S, Stanley A, Yadav L, Sudhakar A, Varma AK (2010) Optimized hydrophobic interactions and hydrogen bonding at the target-ligand interface leads the pathways of drug-designing. PLoS ONE 5(8):e12029. https:\/\/doi.org\/10.1371\/journal.pone.0012029","journal-title":"PLoS ONE"},{"issue":"6","key":"11336_CR30","doi-asserted-by":"publisher","first-page":"2002094","DOI":"10.1183\/13993003.02094-2020","volume":"56","author":"MI Asher","year":"2020","unstructured":"Asher MI, Garc\u00eda-Marcos L, Pearce NE, Strachan DP (2020) Trends in worldwide asthma prevalence. Eur Respir J 56(6):2002094. https:\/\/doi.org\/10.1183\/13993003.02094-2020","journal-title":"Eur Respir J"},{"key":"11336_CR31","doi-asserted-by":"crossref","unstructured":"Sobande PO, Kercsmar CM. Inhaled corticosteroids in asthma management. Respir Care. 2008;53(5):625-633; discussion 633-634.","DOI":"10.4187\/respcare.08530625"},{"key":"11336_CR32","unstructured":"2024 GINA Main Report. Global Initiative for Asthma - GINA. Accessed June 16, 2025. https:\/\/ginasthma.org\/2024-report\/"},{"issue":"1","key":"11336_CR33","doi-asserted-by":"publisher","first-page":"60","DOI":"10.3109\/03602532.2012.746363","volume":"45","author":"S Mani","year":"2013","unstructured":"Mani S, Dou W, Redinbo MR (2013) PXR antagonists and implication in drug metabolism. Drug Metab Rev 45(1):60\u201372. https:\/\/doi.org\/10.3109\/03602532.2012.746363","journal-title":"Drug Metab Rev"},{"issue":"1","key":"11336_CR34","doi-asserted-by":"publisher","first-page":"741","DOI":"10.1038\/s41467-017-00780-5","volume":"8","author":"W Lin","year":"2017","unstructured":"Lin W, Wang YM, Chai SC et al (2017) SPA70 is a potent antagonist of human pregnane X receptor. Nat Commun 8(1):741. https:\/\/doi.org\/10.1038\/s41467-017-00780-5","journal-title":"Nat Commun"},{"issue":"1","key":"11336_CR35","doi-asserted-by":"publisher","first-page":"193","DOI":"10.1016\/j.toxlet.2014.10.009","volume":"232","author":"M Ratajewski","year":"2015","unstructured":"Ratajewski M, Grzelak I, Wi\u015bniewska K et al (2015) Screening of a chemical library reveals novel PXR-activating pharmacologic compounds. Toxicol Lett 232(1):193\u2013202. https:\/\/doi.org\/10.1016\/j.toxlet.2014.10.009","journal-title":"Toxicol Lett"},{"issue":"3","key":"11336_CR36","doi-asserted-by":"publisher","first-page":"999","DOI":"10.1124\/jpet.110.168294","volume":"334","author":"Y Chen","year":"2010","unstructured":"Chen Y, Tang Y, Robbins GT, Nie D (2010) Camptothecin attenuates cytochrome P450 3A4 induction by blocking the activation of human pregnane X receptor. J Pharmacol Exp Ther 334(3):999\u20131008. https:\/\/doi.org\/10.1124\/jpet.110.168294","journal-title":"J Pharmacol Exp Ther"},{"issue":"4","key":"11336_CR37","doi-asserted-by":"publisher","first-page":"1435","DOI":"10.1007\/s00204-018-2165-4","volume":"92","author":"O Burk","year":"2018","unstructured":"Burk O, Kuzikov M, Kronenberger T et al (2018) Identification of approved drugs as potent inhibitors of pregnane X receptor activation with differential receptor interaction profiles. Arch Toxicol 92(4):1435\u20131451. https:\/\/doi.org\/10.1007\/s00204-018-2165-4","journal-title":"Arch Toxicol"},{"key":"11336_CR38","doi-asserted-by":"publisher","DOI":"10.3389\/fddsv.2024.1362456","author":"U Naithani","year":"2024","unstructured":"Naithani U, Guleria V (2024) Integrative computational approaches for discovery and evaluation of lead compound for drug design. Front Drug Discov. https:\/\/doi.org\/10.3389\/fddsv.2024.1362456","journal-title":"Front Drug Discov"},{"issue":"12","key":"11336_CR39","doi-asserted-by":"publisher","first-page":"1709","DOI":"10.1007\/s00726-023-03297-y","volume":"55","author":"AI Uba","year":"2023","unstructured":"Uba AI, Zengin G (2023) In the quest for histone deacetylase inhibitors: current trends in the application of multilayered computational methods. Amino Acids 55(12):1709\u20131726. https:\/\/doi.org\/10.1007\/s00726-023-03297-y","journal-title":"Amino Acids"}],"container-title":["Molecular Diversity"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s11030-025-11336-x.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s11030-025-11336-x","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s11030-025-11336-x.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,5,23]],"date-time":"2026-05-23T11:33:47Z","timestamp":1779536027000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s11030-025-11336-x"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,9,5]]},"references-count":39,"journal-issue":{"issue":"3","published-online":{"date-parts":[[2026,6]]}},"alternative-id":["11336"],"URL":"https:\/\/doi.org\/10.1007\/s11030-025-11336-x","relation":{},"ISSN":["1573-501X"],"issn-type":[{"value":"1573-501X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,9,5]]},"assertion":[{"value":"15 April 2025","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"16 August 2025","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"5 September 2025","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":"Conflict of interest"}}]}}