Prediction of SARS-CoV-2 main protease inhibitors in medicinal plant-derived compounds by molecular docking approach

Table 2. List of top-ranked antiviral phytochemicals screened against SARS-CoV-2 MMP receptor binding site with respective source and activities.

Pubchem ID	Phytochemical name	Molecular formula	Source name	Biological activities	Ref.
45110509	Paritaprevir	C40H43N7O7S	Positive control
92727	Lopinavir	C₃₇H₄₈N₄O₅	Positive control
5281303	Azadirachtin	C₃₅H₄₄O₁₆	Azadirachta indica	Against Dengue virus type-2, antioxidant, antidiabetic, antimicrobial, anti‑inflammatory, immunomodulatory, antiviral.	[42]
5280805	Rutin	C₂₇H₃₀O₁₆	Azadirachta indica	Antiviral, antibacterial, antitumor, antiinflammatory, antiprotozoal, antiallergic, cytoprotective, antiplatelet, vasoactive, hypolipidaemic, antispasmodic, and antihypertensive.	[43]
135403798	Theaflavin	C₂₉H₂₄O₁₂	*Camellia sinensis*	Antiviral, antioxidant and anti-cancer.	[44]
5282102	Astragalin	C₂₁H₂₀O₁₁	Nigella sativa	Anti-inflammatory, cardioprotective, antioxidant, neuroprotective, antiobesity, anticancer, antiosteoporotic, antiulcer, and antidiabetic.	[45]
5280804	Isoquercitrin	C₂₁H₂₀O₁₂	*Camellia sinensis*	Antiviral, anti-inflammatory, antioxidant, cardiovascular, anticancer, antimicrobial.	[46]
5281643	Hyperoside	C₂₁H₂₀O₁₂	Abelmoschus manihot	Antiviral, antidepressant, Antioxidant.	[47]
64982	Baicalin	C₂₁H₁₈O₁₁	Scutellaria baicalensis	Anti-HIV, anti-oxidative, anti-inflammatory, anti-viral and anti-proliferative activities.	[48]
198016	Saponin	C₅₈H₉₄O₂₇	Tieghemella heckelii	Antiviral, immune-stimulating, anti-inflammatory.	[49]
73111	Sennoside A	C₄₂H₃₈O₂₀	Rheum palmatum	Antiviral.	[50]
12305761	Aloin	C₂₁H₂₂O₉	Aloe vera	Antiviral, antibacterial.	[51]
65064	Epigallocatechin-3-gallate	C₂₂H₁₈O₁₁	*Camellia sinensis*	Anti EBV infection, anti-inflammation, anti-diabetes, anticancer and cardiovascular diseases.	[52]
442630	Carpaine	C₂₈H₅₀N₂O₄	Carica papaya	Anti-dengue activity, cardiovascular effects.	[53]
442893	Cusparine	C₁₉H₁₇NO₃	Galipea officinalis	No known function.	[54]
162350	Isovitexin	C₂₁H₂₀O₁₀	Allium sativum	Anti-viral effects, anti-oxidant, anti-inflammatory effects, anti-carcinogenic effects.	[55]
v10247670	Piperitol	C₂₀H₂₀O₆	Piper betle	Immunomodulatory, antioxidant, antibacterial, antifungal, gastroprotective effects, anti-inflammatory, hepatoprotective, antiulcer.	[56]
5280443	Apigenin	C₁₅H₁₀O₅	*Camellia sinensis*	Antiviral, anti-inflammatory, antioxidants and anti-mutagenic.	[57]
5280863	Kaempferol	C₁₅H₁₀O₆	Allium sativum	Antiviral, antimicrobial, antioxidant, anti-inflammatory, antitumor, cardioprotective, and antidiabetic activities.	[58]
1794427	Chlorogenic acid	C₁₆H₁₈O₉	*Camellia sinensis*	Antiviral.	[59]