{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,25]],"date-time":"2026-09-25T04:56:57Z","timestamp":1790312217669,"version":"4.1.0"},"reference-count":40,"publisher":"Wiley","issue":"1","license":[{"start":{"date-parts":[[2017,8,14]],"date-time":"2017-08-14T00:00:00Z","timestamp":1502668800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21375054"],"award-info":[{"award-number":["21375054"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Chem Biol Drug Des"],"published-print":{"date-parts":[[2018,1]]},"abstract":"<jats:p>The accumulation of intrinsically disordered \u03b1\u2010synuclein (\u03b1S) protein that can form \u03b2\u2010sheet\u2010rich fibrils is linked to Parkinson's disease. (\u2212)\u2010Epigallocatechin\u20103\u2010gallate (<jats:styled-content style=\"fixed-case\">EGCG<\/jats:styled-content>) is the most abundant active component in green tea and can inhibit the fibrillation of \u03b1S. The elucidation of this molecular mechanism will be helpful to understand the inhibition mechanism of <jats:styled-content style=\"fixed-case\">EGCG<\/jats:styled-content> to the fibrillation of \u03b1S and also to find more potential small molecules that can inhibit the aggregation of \u03b1S. In this work, to study the influence of <jats:styled-content style=\"fixed-case\">EGCG<\/jats:styled-content> on the structure of \u03b2\u2010sheet\u2010rich fibrils of \u03b1S and identification of their possible binding mode, molecular dynamics simulations of pentamer and decamer aggregates of \u03b1S in complex with <jats:styled-content style=\"fixed-case\">EGCG<\/jats:styled-content> were performed. The obtained results indicate that <jats:styled-content style=\"fixed-case\">EGCG<\/jats:styled-content> can remodel the \u03b1S fibrils and break the initial ordered pattern by reducing the \u03b2\u2010sheet content. <jats:styled-content style=\"fixed-case\">EGCG<\/jats:styled-content> can also break the Greek conformation of \u03b1S by the disappeared H\u2010bond in the secondary structure of turn. The results from our study can not only reveal the specific interaction between <jats:styled-content style=\"fixed-case\">EGCG<\/jats:styled-content> and \u03b2\u2010sheet\u2010rich fibrils of \u03b1S, but also provide the useful guidance for the discovery of other potential inhibitors.<\/jats:p>","DOI":"10.1111\/cbdd.13067","type":"journal-article","created":{"date-parts":[[2017,7,1]],"date-time":"2017-07-01T07:42:48Z","timestamp":1498894968000},"page":"162-171","source":"Crossref","is-referenced-by-count":34,"title":["Influence of EGCG on \u03b1\u2010synuclein (\u03b1S) aggregation and identification of their possible binding mode: A computational study using molecular dynamics simulation"],"prefix":"10.1111","volume":"91","author":[{"given":"Xuewei","family":"Liu","sequence":"first","affiliation":[{"name":"State Key Laboratory of Applied Organic Chemistry and Department of Chemistry Lanzhou University  Lanzhou China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shuangyan","family":"Zhou","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Applied Organic Chemistry and Department of Chemistry Lanzhou University  Lanzhou China"},{"name":"School of Pharmacy Lanzhou University  Lanzhou China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Danfeng","family":"Shi","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Applied Organic Chemistry and Department of Chemistry Lanzhou University  Lanzhou China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Qifeng","family":"Bai","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Applied Organic Chemistry and Department of Chemistry Lanzhou University  Lanzhou China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Huanxiang","family":"Liu","sequence":"additional","affiliation":[{"name":"School of Pharmacy Lanzhou University  Lanzhou China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8974-0173","authenticated-orcid":false,"given":"Xiaojun","family":"Yao","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Applied Organic Chemistry and Department of Chemistry Lanzhou University  Lanzhou China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2017,8,14]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1038\/42166"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1038\/nrn3549"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M109541200"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/bi048778a"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms8314"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1038\/nsmb.3194"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1088\/0953-8984\/25\/37\/373101"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pbio.0020321"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.93.3.1125"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1021\/bi0600749"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.1021\/bi8002378"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja075356q"},{"key":"e_1_2_8_14_1","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M114.554667"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0910723107"},{"key":"e_1_2_8_16_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2009.07.031"},{"key":"e_1_2_8_17_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.brainres.2008.02.107"},{"key":"e_1_2_8_18_1","doi-asserted-by":"publisher","DOI":"10.1038\/nsmb.1437"},{"key":"e_1_2_8_19_1","doi-asserted-by":"publisher","DOI":"10.1021\/bi1004409"},{"key":"e_1_2_8_20_1","volume-title":"AMBER 14","author":"Case D. 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