一种具有有效抗偏头痛活性的新型蔬菜配方。

Q4 Pharmacology, Toxicology and Pharmaceutics International Journal of Computational Biology and Drug Design Pub Date : 2015-01-01 Epub Date: 2015-04-13 DOI:10.1504/IJCBDD.2015.068787
Mohit M Jain, Nirmala Kumari, Geeta Rai
{"title":"一种具有有效抗偏头痛活性的新型蔬菜配方。","authors":"Mohit M Jain,&nbsp;Nirmala Kumari,&nbsp;Geeta Rai","doi":"10.1504/IJCBDD.2015.068787","DOIUrl":null,"url":null,"abstract":"<p><p>Calcitonin gene-related peptide (CGRP) is involved in triggering migraine. Many strategies for antimigraine drug designing have been employed using various CGRP antagonist/ligands but most of them have failed due to their inability to reach target CGRP receptor as they get metabolised before conferring their pharmacological action and they are also toxic to the liver. In the present study, we evaluated the binding of our active ligands present in real veggies with the CGRP receptor crystal structure and compared their binding energy and affinity with other reference anti-migraine drugs/ligands present in the market. A high-throughput screening comprising of molecular docking, Absorption, Distribution, Metabolism, Excretion and Toxicity predictions, logP values and % of human oral absorption value led to the identification of two potential compounds present in live green real veggies which could be considered for anti-migraine activity with better binding affinities than the reference drugs used and with liver-protective properties. </p>","PeriodicalId":39227,"journal":{"name":"International Journal of Computational Biology and Drug Design","volume":"8 1","pages":"54-61"},"PeriodicalIF":0.0000,"publicationDate":"2015-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1504/IJCBDD.2015.068787","citationCount":"9","resultStr":"{\"title\":\"A novel formulation of veggies with potent anti-migraine activity.\",\"authors\":\"Mohit M Jain,&nbsp;Nirmala Kumari,&nbsp;Geeta Rai\",\"doi\":\"10.1504/IJCBDD.2015.068787\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Calcitonin gene-related peptide (CGRP) is involved in triggering migraine. Many strategies for antimigraine drug designing have been employed using various CGRP antagonist/ligands but most of them have failed due to their inability to reach target CGRP receptor as they get metabolised before conferring their pharmacological action and they are also toxic to the liver. In the present study, we evaluated the binding of our active ligands present in real veggies with the CGRP receptor crystal structure and compared their binding energy and affinity with other reference anti-migraine drugs/ligands present in the market. A high-throughput screening comprising of molecular docking, Absorption, Distribution, Metabolism, Excretion and Toxicity predictions, logP values and % of human oral absorption value led to the identification of two potential compounds present in live green real veggies which could be considered for anti-migraine activity with better binding affinities than the reference drugs used and with liver-protective properties. </p>\",\"PeriodicalId\":39227,\"journal\":{\"name\":\"International Journal of Computational Biology and Drug Design\",\"volume\":\"8 1\",\"pages\":\"54-61\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2015-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1504/IJCBDD.2015.068787\",\"citationCount\":\"9\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Journal of Computational Biology and Drug Design\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1504/IJCBDD.2015.068787\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2015/4/13 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q4\",\"JCRName\":\"Pharmacology, Toxicology and Pharmaceutics\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Computational Biology and Drug Design","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1504/IJCBDD.2015.068787","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2015/4/13 0:00:00","PubModel":"Epub","JCR":"Q4","JCRName":"Pharmacology, Toxicology and Pharmaceutics","Score":null,"Total":0}
引用次数: 9

摘要

降钙素基因相关肽(CGRP)参与引发偏头痛。使用各种CGRP拮抗剂/配体设计抗偏头痛药物的许多策略已经被采用,但大多数策略都失败了,因为它们在发挥药理作用之前被代谢,无法到达目标CGRP受体,而且它们对肝脏也有毒性。在本研究中,我们评估了实际蔬菜中存在的活性配体与CGRP受体晶体结构的结合,并将其结合能和亲和力与市场上存在的其他参考抗偏头痛药物/配体进行了比较。高通量筛选包括分子对接,吸收,分布,代谢,排泄和毒性预测,logP值和人体口服吸收值的%,导致鉴定出两种潜在的化合物存在于活的绿色蔬菜中,可以考虑抗偏头痛活性,比参考药物具有更好的结合亲和力,并具有肝脏保护特性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
A novel formulation of veggies with potent anti-migraine activity.

Calcitonin gene-related peptide (CGRP) is involved in triggering migraine. Many strategies for antimigraine drug designing have been employed using various CGRP antagonist/ligands but most of them have failed due to their inability to reach target CGRP receptor as they get metabolised before conferring their pharmacological action and they are also toxic to the liver. In the present study, we evaluated the binding of our active ligands present in real veggies with the CGRP receptor crystal structure and compared their binding energy and affinity with other reference anti-migraine drugs/ligands present in the market. A high-throughput screening comprising of molecular docking, Absorption, Distribution, Metabolism, Excretion and Toxicity predictions, logP values and % of human oral absorption value led to the identification of two potential compounds present in live green real veggies which could be considered for anti-migraine activity with better binding affinities than the reference drugs used and with liver-protective properties.

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
International Journal of Computational Biology and Drug Design
International Journal of Computational Biology and Drug Design Pharmacology, Toxicology and Pharmaceutics-Drug Discovery
CiteScore
1.00
自引率
0.00%
发文量
8
期刊最新文献
Assessment and Validation of Emulgel Based Salicylic acid Formulation Development to Drug release and Optimization by Statistical Design EyeRIS: Image-Based Identification of Goats using Iris Advanced DEEPCNN Breast Cancer Mammogram Image Detection and Classification with Butterfly Optimization Algorithm A Unique Noise Detector Developed for the Filtering of X-Ray Images of Bone Fractures Residue Interaction Network analysis and Molecular dynamics simulation of 6K Viroporin: Chikungunya Virus Channel Proteins
×
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
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 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 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1