In Silico and In Vitro Assessment of Antiviral Activities of Licorice and Green Tea Extracts Against Tobacco Mosaic Virus
Ahmed, Alshymaa | El Dougdoug, Khalid | Amin, Lina | Sadik, Atef
Using integrated in silico and in vitro experiments, the antiviral capabilities of green tea and licorice extracts were evaluated against the tobacco mosaic virus (TMV). It was noted that the number of induced necrotic local lesions of TMV decreased by increasing extract concentrations and thus it is considered concentration dependent on the extracts’ active compounds. Properties of eleven compounds belonging to licorice and green tea were obtained from databases to examine their activities in silico. A molecular docking simulation was performed between these agents and the protein coat of the tobacco mosaic virus (TMV). The highest effective compounds were glycyrrhetic acid, liquiritin and EGCG. ADMET studies revealed good overall properties of nine non-toxic compounds based on their predicted pharmacokinetic, physicochemical, drug-likeness and toxic properties. Based on docking energy and mode of interaction, these compounds showed strong binding with the protein coat of TMV. The antiviral effect may be due to the most effective compounds with the highest affinity namely glycyr-rhetic acid, liquiritin and isoliquiritin. As a conclusion, the promising value of our titled extracts is the anti-TMV activity and pharmacokinetic and physicochemical properties of their active constituents.
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