Possible SARS-coronavirus 2 Inhibitor Revealed By Simulated Molecular Docking to Viral Main Protease and Host toll-like Receptor
Xiaopeng Hu, Xin Cai, Xun Song, Chenyang Li, Jia Zhao, Wenli Luo, Qian Zhang, Ivo Otte Ekumi, Zhendan He
Abstract
Aim: SARS-coronavirus 2 main protease (Mpro) and host toll-like receptors (TLRs) were targeted to screen potential inhibitors among traditional antiviral medicinal plants. Materials & methods: LeDock software was adopted to determine the binding energy between candidate molecules and selected protein pockets. Enrichment analyses were applied to illustrate potential pharmacology networks of active molecules. Results: The citrus flavonoid rutin was identified to fit snugly into the Mpro substrate-binding pocket and to present a strong interaction with TLRs TLR2, TLR6 and TLR7. One-carbon metabolic process and nitrogen metabolism ranked high as potential targets toward rutin. Conclusion: Rutin may influence viral functional protein assembly and host inflammatory suppression. Its affinity for Mpro and TLRs render rutin a potential novel therapeutic anti-coronavirus strategy.