Discovery of Multi‐Targets Neuraminidase Inhibitor Lead Compound Against Influenza H1N1 Virus A/WSN/33 Based on QSAR, Docking, Dynamics Simulation and Network Pharmacology
Jiaying Sun, Yaru Liu, Bingxiang Yi, Mao Shu, Zhiping Zhang, Zhihua Lin · ChemistrySelect · 2022
Abstract In this paper, three compounds are discovered as lead compounds of multi‐targets neuraminidase inhibitor drugs against influenza H1N1 virus A/WSN/33 using QSAR, molecular docking, dynamics simulation and network pharmacology. Moreover, NEU1 , PLA2G1B and STAT1 are especially related to therapeutic targets of influenza virus. Therefore, the present study can be helpful in the process of the rational drug design of anti‐influenza virus drugs and improve reliability of findings novel multi‐target drugs which may avoid drug‐resistance.