biostudies-literatureUnknown27(1)Luo YNational Natural Science Foundation of ChinaWe employ molecular dynamics (MD) simulations to investigate the influence of boridene on the behavior of a protein model, HP35, with the aim of assessing the potential biotoxicity of boridene. Our MD results reveal that HP35 can undergo unfolding via an "anchoring-perturbation" mechanism upon adsorption onto the boridene surface. Specifically, the third helix of HP35 becomes tightly anchored to the boridene surface through strong electrostatic interactions between the abundant molybdenum atoms on the boridene surface and the oxygen atoms on the HP35 backbone. Meanwhile, the first helix, experiencing continuous perturbation from the surrounding water solution over an extended period, suffers from potential breakage of hydrogen bonds, ultimately resulting in its unfolding. Our findings not iScience108577https://www.ebi.ac.uk/biostudies/studies/S-EPMC10758975biostudies-literatureVillin headpiece unfolding upon binding to boridene mediated by the "anchoring-perturbation" mechanism.PMC10758975Huang YLiao WChen LLuo YGu ZPerez-Aguilar JMfalseVillin headpiece unfolding upon binding to boridene mediated by the "anchoring-perturbation" mechanism.We employ molecular dynamics (MD) simulations to investigate the influence of boridene on the behavior of a protein model, HP35, with the aim of assessing the potential biotoxicity of boridene. Our MD results reveal that HP35 can undergo unfolding via an "anchoring-perturbation" mechanism upon adsorption onto the boridene surface. Specifically, the third helix of HP35 becomes tightly anchored to the boridene surface through strong electrostatic interactions between the abundant molybdenum atoms on the boridene surface and the oxygen atoms on the HP35 backbone. Meanwhile, the first helix, experiencing continuous perturbation from the surrounding water solution over an extended period, suffers from potential breakage of hydrogen bonds, ultimately resulting in its unfolding. Our findings not 2024-01-01T00:00:00Z2024 Jan2026-05-29T01:45:12.852Z2025-04-04T03:20:43.965ZS-EPMC107589753817008010.1016/j.isci.2023.108577