Elucidation of Potential Inhibitor Compounds from Zingiber officinale against Migraine Headache
Abstract
Migraine is a type of headache that generates a pulsing sensation oftentimes on one side of the head. Zingiber officinale (ginger) is a plant material that is used as spice in foods; it has proven to have many health benefits such as reducing nausea and vomiting, inflammation and migraine headache. Herein, we investigate the migraine headache inhibiting ability of the ethanol extract of Zingiber officinale. Molecular docking approach was used to study the ligand-target interactions to identify the compounds with low docking scores, density functional theory calculations was used to estimate the electronic properties of some of the molecules and absorption distribution metabolism elimination and toxicity (ADMET) screening was performed to identify compounds with good pharmacokinetics, and pharmacodynamics properties. Estra-1,3,5(10)-trien-17.beta.-ol showed the best binding scores of -6.8 and -8.8 in calcitonin gene-related peptide (CGRP) receptor (PDB:3n7r) and human NK1 tachykinin receptor (PDB:6e59) respectively, very close to the control drug Telcagepant which gave the lowest binding scores for the two migraine headache proteins studied in 3n7r and 6e59 respectively. All the other compounds also showed low binding scores indicating that the plant may be a drug lead candidate for the control of migraine headache. The density functional theory results revealed that the plant would be biologically stable. The results obtained from this research validate the local claim that…
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