الفهرس 
INTRODUCTIONOnly 14 pages are availabe for public view
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Abstract
Molecular docking was used to assess the biological activities of some phytochemicals that may act as antiviral agents against Tobacco mosaic virus (TMV), human papilloma virus (HPV) and Covid-19 viruses in a trial to define a suitable strategy or mechanism to control these viruses. Thirteen medicinal plants belonging to different plant families were exhibited antiviral activities within their effective compounds and a total of 92 compounds were surveyed.
Antiviral activities of eleven compounds of green tea and licorice against TMV, HPV and Covid-19 based on their biding affinities were determined. Binding affinities appeared against TMV of which ranged from -6.2 to -8.7 compared to the control Acyclovir (-5.7). The highest values of biding affinities for the effective compounds were against Covid-19 followed by TMV.
Results showed that nine out of the eleven compounds of green tea and licorice plants were recorded as non-toxic compounds. All the nine compounds were effective against TMV compared to the control which appeared a binding energy of -5.7, while the compounds appeared values ranged from -6.00 to 8.30. The highest effective compound was glycyrrhetic acid followed by liquiritin and isoliquiritin with binding energies of -8.7, -8.2, and -7.9 kcal/mol, respectively.
A number of 11 and 18 compounds from 70 and 64 compounds were identified via liquid chromatography–mass spectrometry (LC-MS) in the extracts of green tea and licorice, respectively, were confirmed. Epigallocatechin gallate (EGCG), Glycyrrhetic acid and Liquiritin ligands were confirmed as active agents in the tested extracts.
The type of interactions (Bonds) of 2D structures of the three ligands appeared against TMV, HPV and Covid-19 viruses. Inhibitory concentration-50±Standard deviation (IC50±SD) values of each of green tea and licorice were 107.08±1.29 and 174.2±3.58, respectively, and an inverse relationship was found between viability and toxicity in the two extracts.
Results showed that green tea extract was more effective against the catalytic domain protein tyrosine phosphatase 1B (PTP1B) of TMV; nuclear chymotrypsin-like protease activity (NCLPA) of HPV and 3C-like protease (3Cl protease) and 2’-O-methyltransferase for Covid-19 than licorice extract. Mode of action of identified compounds of two plant extracts via molecular docking against the enzymes used for enzyme inhibition assay was studied.
TMV isolate that used in this study for in vitro assessment of the antiviral activities of green tea and licorice extracts were completely identified based on its biological characteristics. The antiviral activities of the water and ethanol extracts of the two applied medicinal plants against TMV were estimated using nine two-fold dilutions starting from ½ to 1/512.
Statistical analyses of the effect of water and ethanol extracts of green tea and licorice against TMV proved that concentration of 25000 ppm of all evaluated extracts appeared significant importance in inhibition of TMV in tissues of inoculated hosts. The correlation coefficient between type of extract and its concentration as antiviral agents against TMV activity showed that water extracts were more sufficient in controlling TMV in inoculated tissues of Datura. metel plant than ethanol extracts.