A novel formulation of veggies with potent anti-migraine activity.

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
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引用次数: 9

Abstract

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.

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一种具有有效抗偏头痛活性的新型蔬菜配方。
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。
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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
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