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Discovery of the potential neuraminidase inhibitors from Polygonum cuspidatum by ultrafiltration combined with mass spectrometry guided by molecular docking
Authors:Liqing Wang  Menghan Chen  Qihui Sun  Yong Yang  Rong Rong
Institution:1. Department of Instrument Analysis, College of Pharmacy, Shandong University of Traditional Chinese Medicine, Jinan, PR China

These authors contributed equally to this work.;2. Department of Instrument Analysis, College of Pharmacy, Shandong University of Traditional Chinese Medicine, Jinan, PR China;3. Antivirus Collaborative Innovation Center, Experimental Center, Shandong University of Traditional Chinese Medicine, Jinan, Shandong, PR China

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, cis-polydatin, 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.
Keywords:molecular docking  neuraminidase inhibitors  Polygonum cuspidatum  ultrafiltration combined with mass spectrometry
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