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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
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Possible SARS-coronavirus 2 inhibitor revealed by simulated molecular docking to viral main protease and host toll-like receptor
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