Discovery of the potential neuraminidase inhibitors from Polygonum cuspidatum by ultrafiltration combined with mass spectrometry guided by molecular docking

Abstract

Neuraminidase is an important target in the treatment of the influenza A virus.Screening natural neuraminidase inhibitors from medicinal plants is crucial for drug research. This study proposed a rapid strategy for identifying neuraminidase inhibitors from different crude extracts (Polygonum cuspidatum, Cortex Fraxini, and Herba Siegesbeckiae) using ultrafiltration combined with mass spectrometry guided by molecular docking. Firstly, the main component library of the three herbs was established, followed by molecular docking between the components and neuraminidase. Only the crude extracts with numbers of potential neuraminidase inhibitors identified by molecular docking were selected for ultrafiltration. This guided approach reduced experimental blindness and improved efficiency. The results of molecular docking indicated that the compounds in Polygonum cuspidatum demonstrated good binding affinity with neuraminidase. Subsequently, ultrafiltration-mass spectrometry was employed to screen for neuraminidase inhibitors in Polygonum cuspidatum. A total of five compounds were fished out, and they were identified as trans-polydatin, cispolydatin, emodin-1-O-β-D-glucoside, emodin-8-O-β-D-glucoside, and emodin.The enzyme inhibitory assay showed that they all had neuraminidase inhibitory effects. In addition, the key residues of the interaction between neuraminidase and fished compounds were predicted. In all, this study could provide a strategy for the rapid screening of the potential enzyme inhibitors from medicinal herbs.

Emodin inhibits respiratory syncytial virus entry by interactions with fusion protein

“…TCM, such as Polygonum cuspidatum , has been observed to exert inhibitory activities against several viruses. Several studies have conducted assays to screen natural inhibitors from for defense against influenza ( Wang et al, 2023 ), SARS-CoV-2 Wild-Type, Omicron Pseudotyped viruses ( Lin et al, 2022 ), dengue virus ( Kuo et al, 2020 ). In this study, we selected 25 compounds and evaluated their binding ability to RSV-F proteins.…”

Screening anti‐anaphylactoid components in Polygonum cuspidatum via cell membrane chromatography with LC‐MS targeting Mas‐related G protein‐coupled receptor X2

“…These findings underscore the precision of the established two-dimensional system. Moreover, the entire screening and identification was completed in less than 30 min, emphasizing the efficiency and speed advantages of this two-dimensional system over conventional methods [29,30].…”