{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,12]],"date-time":"2026-10-12T02:20:37Z","timestamp":1791771637847,"version":"4.3.4"},"reference-count":62,"publisher":"MDPI AG","issue":"24","license":[{"start":{"date-parts":[[2024,12,23]],"date-time":"2024-12-23T00:00:00Z","timestamp":1734912000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Beijing Natural Science Foundation","award":["6242001"],"award-info":[{"award-number":["6242001"]}]},{"name":"Beijing Natural Science Foundation","award":["QNJJ2022-06"],"award-info":[{"award-number":["QNJJ2022-06"]}]},{"name":"Research Foundation for Youth Scholars of Beijing Technology and Business University","award":["6242001"],"award-info":[{"award-number":["6242001"]}]},{"name":"Research Foundation for Youth Scholars of Beijing Technology and Business University","award":["QNJJ2022-06"],"award-info":[{"award-number":["QNJJ2022-06"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Foods"],"abstract":"<jats:p>Alzheimer\u2019s disease (AD) is a neurodegenerative disorder marked by the progressive accumulation of amyloid-\u03b2 (A\u03b2) plaques and tau protein tangles in the brain. These pathological aggregates interfere with neuronal function, leading to the disruption of cognitive processes, particularly memory. The deposition of A\u03b2 forms senile plaques, while tau protein, in its hyperphosphorylated state, forms neurofibrillary tangles, both of which contribute to the underlying neurodegeneration observed in AD. Rosmarinic acid (RosA), a natural compound found in plants such as Rosmarinus officinalis, is known for its antioxidant, anti-inflammatory, and antimicrobial properties. Due to its ability to cross the blood\u2013brain barrier, RosA holds promise as a nutritional supplement that may support brain health. In this study, molecular dynamics (MD) simulations were used to investigate the impact of RosA on the structural stability of A\u03b2 peptides. The results indicated that the addition of RosA increased the instability of A\u03b2, as evidenced by an increase in the Root Mean Square Deviation (RMSD), a decrease in the Radius of Gyration (Rg), and an expansion of the Solvent Accessible Surface Area (SASA). This destabilization is primarily attributed to the disruption of native hydrogen bonds and hydrophobic interactions in the presence of two RosA molecules. The free energy landscape (FEL) analysis and MM-PBSA (Poisson-Boltzmann Surface Area Mechanics) results further support the notion that RosA can effectively bind to the hydrophobic pocket of the protein, highlighting its potential as a nutritional component that may contribute to maintaining brain health and function.<\/jats:p>","DOI":"10.3390\/foods13244170","type":"journal-article","created":{"date-parts":[[2024,12,23]],"date-time":"2024-12-23T09:13:38Z","timestamp":1734945218000},"page":"4170","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Rosemarinic Acid-Induced Destabilization of A\u03b2 Peptides: Insights from Molecular Dynamics Simulations"],"prefix":"10.3390","volume":"13","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2542-9279","authenticated-orcid":false,"given":"Liang","family":"Zhao","sequence":"first","affiliation":[{"name":"Key Laboratory of Geriatric Nutrition and Health, Beijing Technology and Business University, Ministry of Education, Beijing 100048, China"},{"name":"Beijing Engineering and Technology Research Center of Food Additives, Beijing Technology and Business University, Beijing 100048, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Weiye","family":"Jiang","sequence":"additional","affiliation":[{"name":"Key Laboratory of Geriatric Nutrition and Health, Beijing Technology and Business University, Ministry of Education, Beijing 100048, China"},{"name":"Beijing Engineering and Technology Research Center of Food Additives, Beijing Technology and Business University, Beijing 100048, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zehui","family":"Zhu","sequence":"additional","affiliation":[{"name":"Key Laboratory of Geriatric Nutrition and Health, Beijing Technology and Business University, Ministry of Education, Beijing 100048, China"},{"name":"Beijing Engineering and Technology Research Center of Food Additives, Beijing Technology and Business University, Beijing 100048, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9898-1238","authenticated-orcid":false,"given":"Fei","family":"Pan","sequence":"additional","affiliation":[{"name":"Institute of Apicultural Research, Chinese Academy of Agricultural Sciences, Beijing 100093, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xin","family":"Xing","sequence":"additional","affiliation":[{"name":"Beijing Key Laboratory of Functional Food from Plant Resources, College of Food Science and Nutritional Engineering, China Agricultural University, Beijing 100083, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0665-8076","authenticated-orcid":false,"given":"Feng","family":"Zhou","sequence":"additional","affiliation":[{"name":"Beijing Key Laboratory of Functional Food from Plant Resources, College of Food Science and Nutritional Engineering, China Agricultural University, Beijing 100083, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lei","family":"Zhao","sequence":"additional","affiliation":[{"name":"Key Laboratory of Geriatric Nutrition and Health, Beijing Technology and Business University, Ministry of Education, Beijing 100048, China"},{"name":"Beijing Engineering and Technology Research Center of Food Additives, Beijing Technology and Business University, Beijing 100048, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2024,12,23]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"138253","DOI":"10.1016\/j.foodchem.2023.138253","article-title":"Preparation of housefly (Musca domestica) larvae protein hydrolysates: Influence of dual-sweeping-frequency ultrasound-assisted enzymatic hydrolysis on yield, antioxidative activity, functional and structural attributes","volume":"440","author":"Yang","year":"2024","journal-title":"Food Chem."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"100125","DOI":"10.1016\/j.dscb.2024.100125","article-title":"The promising role of bioactive congeners present in Cassytha filiformis in Alzheimer\u2019s disease: An explicative review","volume":"13","author":"Khabiya","year":"2024","journal-title":"Brain Disord."},{"key":"ref_3","doi-asserted-by":"crossref","unstructured":"(2022). 2022 Alzheimer\u2019s disease facts and figures. 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