大叶红木种子抗衰老活性物质的分子对接研究

Irmanida Batubara, Faradina Aulia Putri, D. Tohir, Shadila Fira Asoka
{"title":"大叶红木种子抗衰老活性物质的分子对接研究","authors":"Irmanida Batubara, Faradina Aulia Putri, D. Tohir, Shadila Fira Asoka","doi":"10.24252/al-kimia.v11i1.37700","DOIUrl":null,"url":null,"abstract":"The appearance of brown spots and wrinkles can be a sign of aging which can increase the risk of cancer. Compounds in broadleaf mahogany seeds (Swietenia macrophylla) contains many compounds and is known to have anticancer activity. The purpose of this study was to determine the compounds in the seeds of these plants have the potential to antiaging by analyzing their molecular docking interaction on the MMP-1 enzyme (matrix metalloproteinase), NEP (neprilysin), PPO3 (polyphenol oxidase), and as a support for the search for anticancer compounds. Two compounds that have the potential as strong inhibitors towards MMP-1 and PPO3 enzymes, namely β-cytostenone and 3β-hydroxystigmast-5-en-7-on which is a steroid group, as well as germacrena A and germacrena D which are terpenoids. Only compound 3β-hydroxystigmast-5-en-7-on which has the potential as a strong inhibitor of the NEP enzyme. All compounds have the potential to be strong inhibitors according to the Lipinski rule. Only compounds which binds to the PPO3 enzyme which has better activity than natural ligand based on ΔG and Binding Site Similarity (BSS) values.","PeriodicalId":7535,"journal":{"name":"Al-Kimia","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2023-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Active Compounds in Broadleaf Mahogany (Swietenia macrophylla) Seeds as Antiaging Agent Based on Molecular Docking Study\",\"authors\":\"Irmanida Batubara, Faradina Aulia Putri, D. Tohir, Shadila Fira Asoka\",\"doi\":\"10.24252/al-kimia.v11i1.37700\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The appearance of brown spots and wrinkles can be a sign of aging which can increase the risk of cancer. Compounds in broadleaf mahogany seeds (Swietenia macrophylla) contains many compounds and is known to have anticancer activity. The purpose of this study was to determine the compounds in the seeds of these plants have the potential to antiaging by analyzing their molecular docking interaction on the MMP-1 enzyme (matrix metalloproteinase), NEP (neprilysin), PPO3 (polyphenol oxidase), and as a support for the search for anticancer compounds. Two compounds that have the potential as strong inhibitors towards MMP-1 and PPO3 enzymes, namely β-cytostenone and 3β-hydroxystigmast-5-en-7-on which is a steroid group, as well as germacrena A and germacrena D which are terpenoids. Only compound 3β-hydroxystigmast-5-en-7-on which has the potential as a strong inhibitor of the NEP enzyme. All compounds have the potential to be strong inhibitors according to the Lipinski rule. Only compounds which binds to the PPO3 enzyme which has better activity than natural ligand based on ΔG and Binding Site Similarity (BSS) values.\",\"PeriodicalId\":7535,\"journal\":{\"name\":\"Al-Kimia\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2023-06-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Al-Kimia\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.24252/al-kimia.v11i1.37700\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Al-Kimia","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.24252/al-kimia.v11i1.37700","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0

摘要

褐色斑点和皱纹的出现可能是衰老的迹象,这会增加患癌症的风险。阔叶桃花心木种子中的化合物含有许多化合物,并且已知具有抗癌活性。本研究的目的是通过分析这些植物种子中的化合物与MMP-1酶(基质金属蛋白酶)、NEP(奈普赖氨酸)、PPO3(多酚氧化酶)的分子对接相互作用,确定它们具有抗衰老潜力,并为寻找抗癌化合物提供支持。两种化合物具有对MMP-1和PPO3酶的强抑制剂的潜力,即β-细胞狭窄酮和3β-羟基斯的马司特-5-烯-7(其为类固醇基团),以及germacrena a和GermacrenaD(其为萜类化合物)。只有化合物3β-羟基斯的马司特-5-烯-7具有作为NEP酶的强抑制剂的潜力。根据利平斯基规则,所有化合物都有可能成为强抑制剂。根据ΔG和结合位点相似性(BSS)值,只有与PPO3酶结合的化合物比天然配体具有更好的活性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Active Compounds in Broadleaf Mahogany (Swietenia macrophylla) Seeds as Antiaging Agent Based on Molecular Docking Study
The appearance of brown spots and wrinkles can be a sign of aging which can increase the risk of cancer. Compounds in broadleaf mahogany seeds (Swietenia macrophylla) contains many compounds and is known to have anticancer activity. The purpose of this study was to determine the compounds in the seeds of these plants have the potential to antiaging by analyzing their molecular docking interaction on the MMP-1 enzyme (matrix metalloproteinase), NEP (neprilysin), PPO3 (polyphenol oxidase), and as a support for the search for anticancer compounds. Two compounds that have the potential as strong inhibitors towards MMP-1 and PPO3 enzymes, namely β-cytostenone and 3β-hydroxystigmast-5-en-7-on which is a steroid group, as well as germacrena A and germacrena D which are terpenoids. Only compound 3β-hydroxystigmast-5-en-7-on which has the potential as a strong inhibitor of the NEP enzyme. All compounds have the potential to be strong inhibitors according to the Lipinski rule. Only compounds which binds to the PPO3 enzyme which has better activity than natural ligand based on ΔG and Binding Site Similarity (BSS) values.
求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
自引率
0.00%
发文量
10
审稿时长
24 weeks
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信