Ottelia alismoides (L.) pers.中生物活性化合物的植物化学分析、理化、药物动力学特性和分子对接研究。抗乳腺癌蛋白

In silico pharmacology Pub Date : 2024-06-08 eCollection Date: 2024-01-01 DOI:10.1007/s40203-024-00227-y
Sathish Muthukrishnan, Suriya Sekar, Chamundeeswari Raman, Jeevan Pandiyan, Jansirani Ponnaiah
{"title":"Ottelia alismoides (L.) pers.中生物活性化合物的植物化学分析、理化、药物动力学特性和分子对接研究。抗乳腺癌蛋白","authors":"Sathish Muthukrishnan, Suriya Sekar, Chamundeeswari Raman, Jeevan Pandiyan, Jansirani Ponnaiah","doi":"10.1007/s40203-024-00227-y","DOIUrl":null,"url":null,"abstract":"<p><p>Plants provide compounds that can be used to treat diseases, and <i>in silico</i> methods help to expedite drug discovery while reducing costs. This study explored the phytochemical profile of methanol extract of <i>O. alismoides</i> using GC-MS to identify potential bioactive compounds. Autodock 4.2.6. was employed for molecular docking evaluation of the efficacy of these identified compounds against Estrogen Receptor Alpha (ERα), Human Epidermal Growth Factor Receptor 2 (HER2), and Epidermal Growth Factor Receptor (EGFR), proteins. Additionally, the ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties of the compounds were predicted using the SwissADME online tool. The preliminary phytochemical analysis revealed the presence of alkaloids, carbohydrates, glycosides, and steroids. During the GC-MS analysis, seven compounds were identified, and drug-likeness prediction of these compounds showed good pharmacokinetic properties having high gastrointestinal absorption, and orally bioavailable. The molecular docking studies exhibited promising binding affinities of bioactive compounds against all target proteins. Specifically, the compounds Tricyclo[5.2.1.0(2,6)]decan-10-ol and 2,2,6-Trichloro-7-oxabicyclo[4.1.0]heptane-1-carboxamide demonstrated the highest binding affinities with the ERα (-6.3 and - 6.0 k/cal), HER2 (-5.6 and - 6.1 k/cal), and EGFR (-5.4 and - 5.4 k/cal), respectively. These findings suggest the potential of <i>O. alismoides</i> as a source for developing new cancer therapeutics. The study highlights the effectiveness of <i>in silico</i> approaches for accelerating drug discovery from natural sources and paves the way for further exploration of these promising compounds.</p><p><strong>Supplementary information: </strong>The online version contains supplementary material available at 10.1007/s40203-024-00227-y.</p>","PeriodicalId":94038,"journal":{"name":"In silico pharmacology","volume":"12 1","pages":"53"},"PeriodicalIF":0.0000,"publicationDate":"2024-06-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11162403/pdf/","citationCount":"0","resultStr":"{\"title\":\"Phytochemical analysis, physicochemical, pharmacokinetic properties and molecular docking studies of bioactive compounds in <i>Ottelia alismoides</i> (L.) pers. Against breast cancer proteins.\",\"authors\":\"Sathish Muthukrishnan, Suriya Sekar, Chamundeeswari Raman, Jeevan Pandiyan, Jansirani Ponnaiah\",\"doi\":\"10.1007/s40203-024-00227-y\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Plants provide compounds that can be used to treat diseases, and <i>in silico</i> methods help to expedite drug discovery while reducing costs. This study explored the phytochemical profile of methanol extract of <i>O. alismoides</i> using GC-MS to identify potential bioactive compounds. Autodock 4.2.6. was employed for molecular docking evaluation of the efficacy of these identified compounds against Estrogen Receptor Alpha (ERα), Human Epidermal Growth Factor Receptor 2 (HER2), and Epidermal Growth Factor Receptor (EGFR), proteins. Additionally, the ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties of the compounds were predicted using the SwissADME online tool. The preliminary phytochemical analysis revealed the presence of alkaloids, carbohydrates, glycosides, and steroids. During the GC-MS analysis, seven compounds were identified, and drug-likeness prediction of these compounds showed good pharmacokinetic properties having high gastrointestinal absorption, and orally bioavailable. The molecular docking studies exhibited promising binding affinities of bioactive compounds against all target proteins. Specifically, the compounds Tricyclo[5.2.1.0(2,6)]decan-10-ol and 2,2,6-Trichloro-7-oxabicyclo[4.1.0]heptane-1-carboxamide demonstrated the highest binding affinities with the ERα (-6.3 and - 6.0 k/cal), HER2 (-5.6 and - 6.1 k/cal), and EGFR (-5.4 and - 5.4 k/cal), respectively. These findings suggest the potential of <i>O. alismoides</i> as a source for developing new cancer therapeutics. The study highlights the effectiveness of <i>in silico</i> approaches for accelerating drug discovery from natural sources and paves the way for further exploration of these promising compounds.</p><p><strong>Supplementary information: </strong>The online version contains supplementary material available at 10.1007/s40203-024-00227-y.</p>\",\"PeriodicalId\":94038,\"journal\":{\"name\":\"In silico pharmacology\",\"volume\":\"12 1\",\"pages\":\"53\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-06-08\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11162403/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"In silico pharmacology\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1007/s40203-024-00227-y\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2024/1/1 0:00:00\",\"PubModel\":\"eCollection\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"In silico pharmacology","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1007/s40203-024-00227-y","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/1/1 0:00:00","PubModel":"eCollection","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0

摘要

植物提供了可用于治疗疾病的化合物,硅学方法有助于加快药物发现,同时降低成本。本研究利用气相色谱-质谱(GC-MS)分析了 O. alismoides 甲醇提取物的植物化学成分,以确定潜在的生物活性化合物。采用 Autodock 4.2.6 进行分子对接评估,以确定这些已鉴定化合物对雌激素受体α(ERα)、人类表皮生长因子受体 2(HER2)和表皮生长因子受体(EGFR)蛋白的功效。此外,还使用 SwissADME 在线工具预测了化合物的 ADMET(吸收、分布、代谢、排泄和毒性)特性。初步植物化学分析发现了生物碱、碳水化合物、苷类和类固醇的存在。在气相色谱-质谱(GC-MS)分析过程中,确定了 7 个化合物,对这些化合物的药物相似性预测显示,它们具有良好的药代动力学特性,胃肠道吸收率高,口服生物利用度高。分子对接研究表明,生物活性化合物与所有靶蛋白的结合亲和力良好。具体而言,三环[5.2.1.0(2,6)]癸烷-10-醇和 2,2,6-三氯-7-氧杂双环[4.1.0]庚烷-1-甲酰胺分别与 ERα (-6.3 和 - 6.0 k/cal)、HER2 (-5.6 和 - 6.1 k/cal)和表皮生长因子受体(-5.4 和 - 5.4 k/cal)的结合亲和力最高。这些发现表明,O. alismoides 具有开发新型癌症疗法的潜力。该研究强调了从天然来源加速药物发现的硅学方法的有效性,并为进一步探索这些有前景的化合物铺平了道路:在线版本包含补充材料,可查阅 10.1007/s40203-024-00227-y。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Phytochemical analysis, physicochemical, pharmacokinetic properties and molecular docking studies of bioactive compounds in Ottelia alismoides (L.) pers. Against breast cancer proteins.

Plants provide compounds that can be used to treat diseases, and in silico methods help to expedite drug discovery while reducing costs. This study explored the phytochemical profile of methanol extract of O. alismoides using GC-MS to identify potential bioactive compounds. Autodock 4.2.6. was employed for molecular docking evaluation of the efficacy of these identified compounds against Estrogen Receptor Alpha (ERα), Human Epidermal Growth Factor Receptor 2 (HER2), and Epidermal Growth Factor Receptor (EGFR), proteins. Additionally, the ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties of the compounds were predicted using the SwissADME online tool. The preliminary phytochemical analysis revealed the presence of alkaloids, carbohydrates, glycosides, and steroids. During the GC-MS analysis, seven compounds were identified, and drug-likeness prediction of these compounds showed good pharmacokinetic properties having high gastrointestinal absorption, and orally bioavailable. The molecular docking studies exhibited promising binding affinities of bioactive compounds against all target proteins. Specifically, the compounds Tricyclo[5.2.1.0(2,6)]decan-10-ol and 2,2,6-Trichloro-7-oxabicyclo[4.1.0]heptane-1-carboxamide demonstrated the highest binding affinities with the ERα (-6.3 and - 6.0 k/cal), HER2 (-5.6 and - 6.1 k/cal), and EGFR (-5.4 and - 5.4 k/cal), respectively. These findings suggest the potential of O. alismoides as a source for developing new cancer therapeutics. The study highlights the effectiveness of in silico approaches for accelerating drug discovery from natural sources and paves the way for further exploration of these promising compounds.

Supplementary information: The online version contains supplementary material available at 10.1007/s40203-024-00227-y.

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
0
×
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