{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,26]],"date-time":"2026-03-26T11:38:37Z","timestamp":1774525117691,"version":"3.50.1"},"reference-count":28,"publisher":"Frontiers Media SA","license":[{"start":{"date-parts":[[2023,5,31]],"date-time":"2023-05-31T00:00:00Z","timestamp":1685491200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100010665","name":"H2020 Marie Sk\u0142odowska-Curie Actions","doi-asserted-by":"publisher","award":["765581"],"award-info":[{"award-number":["765581"]}],"id":[{"id":"10.13039\/100010665","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["frontiersin.org"],"crossmark-restriction":true},"short-container-title":["Front. Mol. Biosci."],"abstract":"<jats:p>Opportunistic infections from multidrug-resistant pathogens such as <jats:italic>Burkholderia cenocepacia<\/jats:italic> are a threatening risk for hospital-bound patients suffering from immunocompromised conditions or cystic fibrosis. <jats:italic>B. cenocepacia<\/jats:italic> BC2L-C lectin has been linked to bacterial adhesion and biofilm formation, thus hindering its activity is seen as a promising strategy to reduce the severity of the infection. We recently described the first bifunctional ligands of the trimeric N-terminal domain of BC2L-C (BC2L-C\u2013Nt), capable of simultaneously engaging its fucose-specific sugar binding site and a vicinal region at the interface between two monomers. Here, we report a computational workflow for the study of these glycomimetic bifunctional ligands in complex with BC2L-C-Nt, aimed at investigating the molecular basis of ligand binding and the dynamics of glycomimetic\/lectin interactions. In particular, we evaluated the use of molecular docking in the protein trimer, followed by refinement using MM-GBSA re-scoring and MD simulations in explicit water. Computational results were compared to experimental data derived from X-ray crystallography and isothermal titration calorimetry. The computational protocol proved suitable to provide a reliable description of the interactions between the ligands and BC2L-C-Nt, highlighting the contribution of MD simulations in explicit solvent for a good fit with the experimental observations. The information achieved in the study and the whole workflow appear promising for the structure-based design of improved BC2L-C-Nt ligands as novel antimicrobials with antiadhesive properties.<\/jats:p>","DOI":"10.3389\/fmolb.2023.1201630","type":"journal-article","created":{"date-parts":[[2023,5,31]],"date-time":"2023-05-31T05:22:18Z","timestamp":1685510538000},"update-policy":"https:\/\/doi.org\/10.3389\/crossmark-policy","source":"Crossref","is-referenced-by-count":4,"title":["Glycomimetic antagonists of BC2L-C lectin: insights from molecular dynamics simulations"],"prefix":"10.3389","volume":"10","author":[{"given":"Giulia","family":"Antonini","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Monica","family":"Civera","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Kanhaya","family":"Lal","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sarah","family":"Mazzotta","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Annabelle","family":"Varrot","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Anna","family":"Bernardi","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Laura","family":"Belvisi","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1965","published-online":{"date-parts":[[2023,5,31]]},"reference":[{"key":"B1","doi-asserted-by":"publisher","first-page":"248","DOI":"10.3390\/molecules25020248","article-title":"BC2L-C N-terminal lectin domain complexed with histo blood group oligosaccharides provides new structural information","volume":"25","author":"Bermeo","year":"2020","journal-title":"Molecules"},{"key":"B2","doi-asserted-by":"publisher","first-page":"2899","DOI":"10.1021\/acschembio.2c00532","article-title":"Targeting a multidrug-resistant pathogen: First generation antagonists of Burkholderia cenocepacia\u2019s BC2L-C lectin","volume":"17","author":"Bermeo","year":"2022","journal-title":"ACS Chem. 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