Investigating the effect of Grape Seed Extract on CGRP in Migraine by molecular docking method
Investigating the effect of Grape Seed Extract on CGRP in Migraine by molecular docking method
Donya Abbasi Govari,1,*
1. Tehran medical sciences, Azad university, Tehran, Iran
Introduction: A complicated neurological condition that can lead to disability is migraine. Headache, photophobia, and vomiting are among the symptoms. One of the various migraine management strategies is to inhibit calcitonin gene-related peptide (CGRP). The neuropeptide CGRP, which has 37 amino acids, is a strong vasodilator. Inhibitors of CGRP, like Ubrogepant, are used to manage migraine. Grape seed extract (GSE) is a substance whose capacity to lower CGRP levels is discussed. Many compounds, including gallic acid, quercetin, and rutin, are present in GSE. The main substance in grape seed extract is Proanthocyanidin. The purpose of this study is to evaluate Proanthocyanidin and CGRP's binding affinity.
Methods: Through Science Direct and Pubmed, data were gathered. Structures were downloaded from the UniProt website, and Chimera software was used to make the necessary modifications, such as eliminating unwanted chains and ions. The Proanthocyanidin's three-dimensional structure was obtained from the PubChem database. [Center; X: 99.6498, Y: 110.120, Z: 99.8373, and dimensions (Angstrom); X, Y, Z: 25.00] was where the binding site was adjusted. Ultimately, AutoDock Vina was used to perform the molecular docking process in PyRx 0.8 to determine the binding affinity between CGRP and proanthocyanidin.
Results: The results of the docking process are as follows: For each model, the data correlates to their binding affinity, RMSD lower bond, and RMSD upper bound, respectively:
Model #1: [-8.7, 0.0, 0.0]
Model #2: [-8.5, 1.281, 2.085]
Model #3: [-8.0, 3.189, 8.602]
Model #4: [-7.8, 2.496, 9.428]
Model #5: [-7.8, 3.606, 7.936]
Conclusion: Proanthocyanidin's ability to attach to CGRP was shown to be based on the outcomes of their molecular docking study. More research is needed to determine whether proanthocyanidin is effective in controlling migraines; however, current studies suggest that grape seed extract may be able to help because of its strong binding status and potential antioxidant benefits.