Comparison of the Antiitch Activity of Avenanthramidesin OatsUsingMolecular Docking Study

Ancient literature describes the anti-inflammatory and antiitch properties of oat extracts.Medical texts by Pliny andother notables promoted the topical application of oatmeal flour for avariety of dermatologic conditions [۱].Avenanthramides (AVAs) are a group of unique, lowmolecular-weight hydroxycinnamoyl anthranilate alkaloids uniquely present in oats. AVAs,besides affecting the flavor of oat products, have been reported to improve health parameters inanimal and human studies.They have antiproliferative, antioxidant, anti-inflammatory, and antiatherogenicproperties [۲]. While ۲۵ distinct Avnshave been identified in oats, the mostplenteous forms are N-(۳′,۴′-dihydroxy-(E)-cinnamoyl)-۵-hydroxyanthranilic acid (۲c;AvnC), N-(۴′-hydroxy-۳′-methoxy-(E)-cinnamoyl)-۵-hydroxyanthranilic acid (۲f;AvnB), and N-(۴′-hydroxy-(E)-cinnamoyl)-۵-hydroxyanthranilic acid(۲p; AvnA), which differ by a single moietyon the hydroxycinnamicacid ring. It is widely believed that AvnA, AvnB, and AvnCare mainlyresponsible for the antioxidant functions of oats[۳].In this work, a molecular docking study was performed to investigate the antiitch activity ofavenanthramides (AvnA, AvnB, and AvnC). Also, the results were compared with gabapentin,aneffective antiitch-approved drug.Since one of the most important treatments for itching isκ-opioid antagonists [۴], threeκ-opioid receptors are selected for the study. Ligands are docked tothe target proteins, and the best binding modes are analyzed. Among the results, AvnC showedbetter binding affinity against the receptors, with docking scores ranging from -۷.۷۲ to -۸.۴۰kcal/mol. Besides, the number of hydrogen bindings created by AvanC is remarkably higher thanother AVAs and also gabapentin

کلیدواژه ها:

Antiitch ، Avenanthramides ، Molecular docking ، Oat