Exploring the anti-inflammatory potential of the polyphenolic compounds in Moringa oleifera leaf: in silico molecular docking

Abstract

ABSTRACT A recent study conducted an in silico model to investigate the potential of Moringa oleifera’s ethanolic leaf extract as a natural anti-inflammatory agent. The HPLC analysis identified 7 phenolic acids (benzoic acid 28%, syringic acid 23%, ellagic acid 19%, chlorogenic acid 12%, catechol 11%, gallic acid 5%, and caffeic acid 2%) and 5 flavonoids (naringenin 31%, kaempferol 30%, apigenin 14%, rutin 13%, and quercetin 12%) that are known to have anti-inflammatory activities in vitro tested on human interleukin-1β (IL-1β) and interleukin-6 (IL-6) in a previously prepared study (Hamdy, 2023) The Moringa polyphenol compounds were docked against IL-1β, IL-6, and the human interleukin-1 receptor (IL1RA) using Auto-Dock Vina. Caffeic acid, chlorogenic acid, and kaempferol interacted with amino acid residues in IL-1β by creating hydrogen bonds and hydrophobic interactions. The co-crystalized ligand attached to IL-1β displayed an affinity score of −8.96 kcal/mol. Caffeic acid, chlorogenic acid, quercetin, rutin, and syringic acid had unique interaction patterns with IL-6, forming hydrogen bonds and being hydrophobic. The interactions’ binding energies ranged from −5.97 to 5.26 kcal/mol. Moringa’s polyphenolic compounds also docked with IL1RA, where rutin and chlorogenic acid exhibited binding energies of −8.96 kcal/mol and −7.12 kcal/mol, respectively, and created hydrophobic interactions and hydrogen bonds. In conclusion, Moringa oleifera polyphenols can interact with IL-1β, IL-6, and IL-1RA to reduce inflammation, making it a potential treatment strategy for improving recovery.