{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,29]],"date-time":"2025-10-29T06:19:56Z","timestamp":1761718796367,"version":"3.40.5"},"reference-count":41,"publisher":"Wiley","issue":"3","license":[{"start":{"date-parts":[[2020,4,7]],"date-time":"2020-04-07T00:00:00Z","timestamp":1586217600000},"content-version":"am","delay-in-days":273,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#am"},{"start":{"date-parts":[[2019,7,9]],"date-time":"2019-07-09T00:00:00Z","timestamp":1562630400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/100000015","name":"U.S. Department of Energy","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100000015","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Contact Dermatitis"],"published-print":{"date-parts":[[2019,9]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:sec><jats:title>Background<\/jats:title><jats:p>Over 4000 small chemicals have been identified as allergens capable of inducing skin sensitization. Many sensitizers are hypothesized to act as haptens producing novel antigens, which can be presented to T cells by human leukocyte antigens (HLAs). Recent studies suggest that some chemical allergens use hapten\u2010independent mechanisms.<\/jats:p><\/jats:sec><jats:sec><jats:title>Objective<\/jats:title><jats:p>To determine whether molecular docking can identify HLA molecules that bind skin\u2010sensitizing chemical allergens.<\/jats:p><\/jats:sec><jats:sec><jats:title>Methods<\/jats:title><jats:p>Structural models of HLA molecules were used as the basis for molecular docking of 22 chemical allergens. Allergens predicted to bind HLA\u2010B*57:01 were tested for their ability to stimulate T cells by the use of proliferation and interferon\u2010gamma enzyme\u2010linked immunospot assays.<\/jats:p><\/jats:sec><jats:sec><jats:title>Results<\/jats:title><jats:p>Chemical allergens that did not satisfy the criteria for hapten activity in\u2009vitro were predicted to bind more strongly to common HLA isoforms than those with known hapten activity. HLA\u2010B*57:01, which is an HLA allele required for drug hypersensitivity reactions, was predicted to bind several allergens, including benzyl benzoate, benzyl cinnamate, and benzyl salicylate. In in\u2009vitro T cell stimulation assays, benzyl salicylate and benzyl cinnamate were found to stimulate T cell responses from HLA\u2010B*57:01 carriers.<\/jats:p><\/jats:sec><jats:sec><jats:title>Conclusions<\/jats:title><jats:p>These data suggest that small\u2010molecule skin sensitizers have the potential to interact with HLA, and show that T cell\u2010based in\u2009vitro assays may be used to evaluate the immunogenicity of skin\u2010sensitizing chemicals.<\/jats:p><\/jats:sec>","DOI":"10.1111\/cod.13283","type":"journal-article","created":{"date-parts":[[2019,4,8]],"date-time":"2019-04-08T06:29:16Z","timestamp":1554704956000},"page":"174-183","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Molecular docking predictions of fragrance binding to human leukocyte antigen molecules"],"prefix":"10.1111","volume":"81","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-1578-6205","authenticated-orcid":false,"given":"Ryan J.","family":"Schutte","sequence":"first","affiliation":[{"name":"Department of Pathology, Immunology, and Laboratory Medicine University of Florida College of Medicine  Gainesville Florida"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xiaojuan","family":"Zhang","sequence":"additional","affiliation":[{"name":"Department of Pathology, Immunology, and Laboratory Medicine University of Florida College of Medicine  Gainesville Florida"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8962-9320","authenticated-orcid":false,"given":"Nan","family":"An","sequence":"additional","affiliation":[{"name":"Division of Cosmetics, Office of Cosmetics and Colors, CFSAN FDA  College Park Maryland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4696-875X","authenticated-orcid":false,"given":"David A.","family":"Ostrov","sequence":"additional","affiliation":[{"name":"Department of Pathology, Immunology, and Laboratory Medicine University of Florida College of Medicine  Gainesville Florida"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Stanislav","family":"Vukmanovi\u0107","sequence":"additional","affiliation":[{"name":"Division of Cosmetics, Office of Cosmetics and Colors, CFSAN FDA  College Park Maryland"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2019,7,9]]},"reference":[{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1111\/j.1600-0536.2007.01220.x"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jaad.2006.05.048"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00018-011-0846-8"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.1111\/bjd.16248"},{"key":"e_1_2_7_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/0278-6915(91)90025-3"},{"key":"e_1_2_7_7_1","doi-asserted-by":"publisher","DOI":"10.1159\/000063153"},{"key":"e_1_2_7_8_1","unstructured":"European Commission. Ban on animal testing;2017.https:\/\/ec.europa.eu\/growth\/sectors\/cosmetics\/animal-testing_en. Accessed May 16 2019."},{"key":"e_1_2_7_9_1","unstructured":"USDHHS. Memorandum of understanding on high throughput screening toxicity pathway profiling and biological interpretation of findings;2008.https:\/\/www.niehs.nih.gov\/about\/highlights\/assets\/docs\/memorandum_of_understanding_508.pdf. Accessed May 16 2019."},{"key":"e_1_2_7_10_1","doi-asserted-by":"publisher","DOI":"10.1097\/ACI.0000000000000078"},{"key":"e_1_2_7_11_1","doi-asserted-by":"publisher","DOI":"10.1021\/tx500458k"},{"key":"e_1_2_7_12_1","doi-asserted-by":"publisher","DOI":"10.1007\/BF03256308"},{"key":"e_1_2_7_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jaci.2010.11.046"},{"key":"e_1_2_7_14_1","doi-asserted-by":"publisher","DOI":"10.1038\/nature11147"},{"key":"e_1_2_7_15_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1207934109"},{"key":"e_1_2_7_16_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.yrtph.2014.12.008"},{"key":"e_1_2_7_17_1","doi-asserted-by":"publisher","DOI":"10.1002\/jat.2868"},{"key":"e_1_2_7_18_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.yrtph.2012.05.013"},{"key":"e_1_2_7_19_1","doi-asserted-by":"publisher","DOI":"10.1111\/cod.12822"},{"key":"e_1_2_7_20_1","doi-asserted-by":"publisher","DOI":"10.1021\/ci00019a017"},{"key":"e_1_2_7_21_1","unstructured":"NCI CAD group. Online SMILES translator and structure file generator;2018.https:\/\/cactus.nci.nih.gov\/translate\/. Accessed June 10 2019."},{"key":"e_1_2_7_22_1","doi-asserted-by":"publisher","DOI":"10.1111\/j.1399-0039.2006.00769.x"},{"key":"e_1_2_7_23_1","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/bti770"},{"key":"e_1_2_7_24_1","doi-asserted-by":"crossref","first-page":"D1222","DOI":"10.1093\/nar\/gks949","article-title":"The IMGT\/HLA database","volume":"41","author":"Robinson J","year":"2013","journal-title":"Nucleic Acids Res"},{"key":"e_1_2_7_25_1","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444910007493"},{"key":"e_1_2_7_26_1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkv306"},{"key":"e_1_2_7_27_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21334"},{"key":"e_1_2_7_28_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00262-016-1840-7"},{"key":"e_1_2_7_29_1","unstructured":"R Development Core Team. R: A language and environment for statistical computing;2010.http:\/\/www.r-project.org. Accessed June 10 2019."},{"key":"e_1_2_7_30_1","unstructured":"PasekJ.Package \u2018weights\u2019;2018.http:\/\/www\/CRAN.R-project.org\/package=weights. Accessed June 10 2019."},{"key":"e_1_2_7_31_1","unstructured":"NeuwirthE. Package \u2018ENmisc\u2019;2012.https:\/\/CRAN.R-project.org\/package=ENmisc. Accessed June 10 2019."},{"key":"e_1_2_7_32_1","doi-asserted-by":"publisher","DOI":"10.1080\/10408444.2017.1288025"},{"key":"e_1_2_7_33_1","doi-asserted-by":"publisher","DOI":"10.2332\/allergolint.55.17"},{"key":"e_1_2_7_34_1","doi-asserted-by":"publisher","DOI":"10.1111\/cod.12127"},{"key":"e_1_2_7_35_1","doi-asserted-by":"publisher","DOI":"10.1111\/j.1600-0625.2012.01486.x"},{"key":"e_1_2_7_36_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrestox.6b00055"},{"key":"e_1_2_7_37_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.yrtph.2016.08.007"},{"key":"e_1_2_7_38_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.tiv.2017.09.007"},{"key":"e_1_2_7_39_1","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M109098200"},{"key":"e_1_2_7_40_1","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M606437200"},{"key":"e_1_2_7_41_1","doi-asserted-by":"publisher","DOI":"10.4049\/jimmunol.0803464"},{"key":"e_1_2_7_42_1","unstructured":"OECD.The Adverse Outcome Pathway for Skin Sensitisation Initiated by Covalent Binding to Proteins.2014.www.oecd.org\/env\/the-adverse-outcome-pathway-for-skin-sensitisation-initiated-by-covalent-binding-to-proteins-9789264221444-en.htm. Accessed May 16 2019."}],"container-title":["Contact Dermatitis"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1111\/cod.13283","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/full-xml\/10.1111\/cod.13283","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/am-pdf\/10.1111\/cod.13283","content-type":"application\/pdf","content-version":"am","intended-application":"syndication"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1111\/cod.13283","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,9,8]],"date-time":"2023-09-08T08:35:44Z","timestamp":1694162144000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1111\/cod.13283"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2019,7,9]]},"references-count":41,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2019,9]]}},"alternative-id":["10.1111\/cod.13283"],"URL":"https:\/\/doi.org\/10.1111\/cod.13283","archive":["Portico"],"relation":{},"ISSN":["0105-1873","1600-0536"],"issn-type":[{"type":"print","value":"0105-1873"},{"type":"electronic","value":"1600-0536"}],"subject":[],"published":{"date-parts":[[2019,7,9]]},"assertion":[{"value":"2018-12-06","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2019-04-03","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2019-07-09","order":2,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}