{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,23]],"date-time":"2026-02-23T11:50:25Z","timestamp":1771847425705,"version":"3.50.1"},"reference-count":47,"publisher":"MDPI AG","issue":"14","license":[{"start":{"date-parts":[[2025,7,9]],"date-time":"2025-07-09T00:00:00Z","timestamp":1752019200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"National Research Council of Canada, the Natural Science and Engineering Research Council of Canada","award":["NSERC Discovery Grant #138355"],"award-info":[{"award-number":["NSERC Discovery Grant #138355"]}]},{"name":"National Research Council of Canada, the Natural Science and Engineering Research Council of Canada","award":["OPP1096883"],"award-info":[{"award-number":["OPP1096883"]}]},{"name":"National Research Council of Canada, the Natural Science and Engineering Research Council of Canada","award":["NIH R01 GM135473"],"award-info":[{"award-number":["NIH R01 GM135473"]}]},{"name":"Bill and Melinda Gates Grand Challenges Round 11 for support","award":["NSERC Discovery Grant #138355"],"award-info":[{"award-number":["NSERC Discovery Grant #138355"]}]},{"name":"Bill and Melinda Gates Grand Challenges Round 11 for support","award":["OPP1096883"],"award-info":[{"award-number":["OPP1096883"]}]},{"name":"Bill and Melinda Gates Grand Challenges Round 11 for support","award":["NIH R01 GM135473"],"award-info":[{"award-number":["NIH R01 GM135473"]}]},{"name":"National Institutes of Health","award":["NSERC Discovery Grant #138355"],"award-info":[{"award-number":["NSERC Discovery Grant #138355"]}]},{"name":"National Institutes of Health","award":["OPP1096883"],"award-info":[{"award-number":["OPP1096883"]}]},{"name":"National Institutes of Health","award":["NIH R01 GM135473"],"award-info":[{"award-number":["NIH R01 GM135473"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Brucellosis continues to be a significant global zoonotic infection, with diagnosis largely relying on the detection of antibodies against the Brucella O-polysaccharide (O-PS) A and M antigens. In this study, computational methods, including homology modeling, molecular docking, and molecular dynamics simulations, were applied to investigate the interaction of the four murine monoclonal antibodies (mAbs) YsT9.1, YsT9.2, Bm10, and Bm28 with hexasaccharide fragments of the A and M epitopes. Through stringent stability criteria, based on interaction energies and mobility of the antigens, high-affinity binding of A antigen with YsT9.1 antibody and M antigen with Bm10 antibody was predicted. In both the complexes hydrophobic interactions dominate the antigen\u2013antibody binding. These findings align well with experimental epitope mapping, indicating YsT9.1\u2019s preference for internal sequences of the A epitope and Bm10\u2019s preference for internal elements of the M epitope. Interestingly, no stable complexes were identified for YsT9.2 or Bm28 interacting with A or M antigen. This study provides valuable insights into the mechanism of molecular recognition of Brucella O-antigens that can be applied for the development of improved diagnostics, synthetic glycomimetics, and improved vaccine strategies.<\/jats:p>","DOI":"10.3390\/molecules30142906","type":"journal-article","created":{"date-parts":[[2025,7,10]],"date-time":"2025-07-10T09:38:27Z","timestamp":1752140307000},"page":"2906","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Towards Understanding the Basis of Brucella Antigen\u2013Antibody Specificity"],"prefix":"10.3390","volume":"30","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0767-7917","authenticated-orcid":false,"given":"Amika","family":"Sood","sequence":"first","affiliation":[{"name":"Complex Carbohydrate Research Center, University of Georgia, Athens, GA 30602, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0497-3961","authenticated-orcid":false,"given":"David R.","family":"Bundle","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Alberta, Edmonton, AB T6G 2R3, Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Robert J.","family":"Woods","sequence":"additional","affiliation":[{"name":"Complex Carbohydrate Research Center, University of Georgia, Athens, GA 30602, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2025,7,9]]},"reference":[{"key":"ref_1","unstructured":"Maudlin, I., and Weber, S. 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