{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,19]],"date-time":"2026-08-19T17:36:42Z","timestamp":1787161002832,"version":"build-2736575974"},"reference-count":66,"publisher":"Wiley","issue":"1","license":[{"start":{"date-parts":[[2017,2,7]],"date-time":"2017-02-07T00:00:00Z","timestamp":1486425600000},"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":[[2017,7]]},"abstract":"<jats:p>\n                    Aggregation of islet amyloid polypeptide (\n                    <jats:styled-content style=\"fixed-case\">IAPP<\/jats:styled-content>\n                    ) is implicated in the development of type 2 diabetes. The modified\n                    <jats:styled-content style=\"fixed-case\">NFGAIL<\/jats:styled-content>\n                    with double\n                    <jats:italic>N<\/jats:italic>\n                    \u2010methylated at Gly24 and Ile26 has the property of soluble, non\u2010amyloidogenic, non\u2010cytotoxic, and the ability of inhibiting amyloid formation and cytotoxicity of\n                    <jats:styled-content style=\"fixed-case\">IAPP<\/jats:styled-content>\n                    . To discover the inhibition mechanism of this peptide inhibitor and provide useful information to design more potential peptide inhibitors, molecular dynamics simulations in explicit solvent were performed. The simulation results reveal that Gly24 and Ile26 are of importance in\n                    <jats:styled-content style=\"fixed-case\">IAPP<\/jats:styled-content>\n                    aggregation, and N\u2010methylation at these two key residues will disrupt the stability of formed oligomer and prevent the conformation transition of free monomer near the oligomer template. The origin of the N\u2010methylated peptide inhibitor inhibiting\n                    <jats:styled-content style=\"fixed-case\">IAPP<\/jats:styled-content>\n                    aggregation is that it can keep good binding with\n                    <jats:styled-content style=\"fixed-case\">IAPP<\/jats:styled-content>\n                    template by stable hydrogen bonding interaction. Furthermore, it cannot induce the conformational transition of free monomer by preventing the hydrogen bond interaction between free monomer and boundary peptide. The structural environment can largely affect the stacking of free monomers to the template. Our study sheds light on the inhibition mechanism of peptide inhibitor at molecular level and may provide guidance for the future design and discovery of new peptide inhibitors.\n                  <\/jats:p>","DOI":"10.1111\/cbdd.12924","type":"journal-article","created":{"date-parts":[[2016,12,22]],"date-time":"2016-12-22T05:07:23Z","timestamp":1482383243000},"page":"31-39","source":"Crossref","is-referenced-by-count":10,"title":["Molecular dynamics simulation on the inhibition mechanism of peptide\u2010based inhibitor of islet amyloid polypeptide (\n                    <scp>IAPP<\/scp>\n                    ) to islet amyloid polypeptide (\n                    <scp>IAPP<\/scp>\n                    <sub>22\u201328<\/sub>\n                    ) oligomers"],"prefix":"10.1111","volume":"90","author":[{"given":"Shuangyan","family":"Zhou","sequence":"first","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":"Qianqian","family":"Wang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Quality Research in Chinese Medicine Macau Institute for Applied Research in Medicine and Health Macau University of Science and Technology  Taipa Macau China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mengdan","family":"Ren","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":"Ai","family":"Zhang","sequence":"additional","affiliation":[{"name":"School of Pharmacy 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"},{"name":"State Key Laboratory of Quality Research in Chinese Medicine Macau Institute for Applied Research in Medicine and Health Macau University of Science and Technology  Taipa Macau China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2017,2,7]]},"reference":[{"key":"e_1_2_6_2_1","doi-asserted-by":"crossref","unstructured":"A.Clark G. 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