In Silico Study on Anti-inflammatory Effect of Bioactive Compounds of Velvet Bean (Mucuna pruriens) Leaves Against NF-kB Activation Pathway

Abstract

Activation of nuclear factor-kB (NF-ĸB) receptors potently enhances pro-inflammatory cytokines production thereby promoting inflammatory reactions. NF-ĸB receptor inhibition is one of the targets in overcoming inflammatory reactions. One of the natural ingredients that have the potential as an anti-inflammatory is velvet bean leaf extract (Mucuna pruriens L. (DC.)) which is used by the local people of West Sumatra. This study aimed to investigate the anti-inflammatory mechanism of the bioactive compounds detected in velvet bean leaf extract against NF-ĸB (1U36) activation pathway using an in silico approach. The phytochemical analysis of the ethanolic extract of velvet bean leaves was performed using GC-MS. Subsequently, their potential bioactivities were explored using PASS online test, preparation of ligands, receptors, and molecular docking. The results showed that the 34 compounds contained in the miang bean leaf extract had anti-inflammatory bioactivity with a probability activity value of >0.7 based on PASS online. The docking results showed that the highest binding affinity value was found in artemin (-7.5 kcal/ mol) which was higher than the standard anti-inflammatory drug ketoconazole (-7.2 kcal/mol). Therefore, one of the mechanisms of miang bean leaves as an anti-inflammatory is due to the inhibitory action of artemin on the NF-kB activation pathway.

Network Pharmacology and In Silico Investigation on Saussurea lappa for Viral Respiratory Diseases

“…26 The bond affinity value represents the quantitative measure of the bond strength formed between a ligand, referring to a specific chemical composition, and a receptor, which indicated a protein. According to a previous study, 27 a lower bond affinity value showed a more significant and stable interaction between the ligand and the receptor. The bonding affinity quantifies the energy liberated when a bonding molecule engages in an interaction and establishes a bond with the recipient.…”

Anti-inflammatory effects of velvet bean (Mucuna pruriens L. (DC.), Fabaceae) leaf ethanolic extract against carrageenan in male mice

“…Previous reports demonstrated that the velvet bean seed extract was effective in decreasing various proinflammatory cytokines including nitric oxide (NO), interleukin 1β, IL-6, and tumor necrosis factor α (TNF-α) to counteract inflammation [20,21]. Moreover, our previous in silico simulation using molecular docking also suggested that several bioactive compounds detected in velvet bean leaf ethanolic extract (particularly geraniol, octadecanoic acid, benzyl acetate, artemin, and zedoarondiol) were capable of acting as potent NF-kB antagonists thereby preventing inflammatory response [22]. However, our present data could not provide the actual inhibitory actions of bioactive compounds in velvet bean leaf extract against NF-kB expression and proinflammatory cytokine release.…”