Metabolite profiling based on UPLC-QTOF-MS/MS and evaluation of Petiveria alliacea leaves extract as an in silico anti-inflammatory

Inflammation is often the key element that results in dysregulation of one or more of the biochemical pathways responsible for the pathological development of disease. Uncontrolled acute inflammation can become chronic, contributing to various chronic inflammatory diseases such as cardiovascular disease, diabetes, arthritis, and cancer. Primary stimulation is generally elicited by proinflammatory cytokines such as interleukin 1β (IL-1β), interleukin 6 (IL-6), and tumor necrosis factor α (TNF-α). Petiveria alliacea L. has been reported pharmacologically to have anti-microbial, anti-cancer, immunomodulatory, analgesic, and anti-inflammatory activities. The purpose of this study was to determine the Petiveria alliacea potential as an anti-inflammatory by inhibiting proinflammatory cytokine target proteins (IL1R and TNFAR) in silico. The test compounds are selected compounds obtained from the UPLC-QToF-MS/MS results of Petiveria alliacea leaf extract and the reference results from Google, which are compounds that have been widely studied. Prior to docking, the downloaded compounds were prepared using PyRx 0.8, and then docked with both receptors using AutoDock Vina, and visualization of the docking results was carried out using Biovia Discovery Studio 2019. The docking results showed that the Myricitrin compound had a lower binding affinity value than the IL1R receptor inhibitor, which indicated that it had better activity compared to the inhibitor as well as the isoarborinol acetate compound against TNFAR. Therefore, the conclusion of this study is that the 70% ethanol extract of Petiveria alliacea leaves has anti-inflammatory activity by inhibiting pro-inflammatory cytokines (IL1R and TNFAR).