Table 5.
Structure and mechanism of action of NSMIs identified against SARS-CoV2 using molecular docking studies.
| NSMIs Identified using Molecular Docking | Mechanism of Action | Source and Structure | References |
|---|---|---|---|
| Baicalin (a flavonoid) | Predicted to exhibit a capacity for binding to ACE-2 for inducing anti-SARS-CoV-2 effects |
Scutellaria baicalensis
|
(211, 217) |
| Scutellarin (a flavone glycoside) | Predicted to exhibit a capacity for binding to ACE-2 to induce anti-SARS-CoV-2 effects |
Erigeron breviscapus
|
(211, 218) |
| Nicotianamine | Predicted to exhibit a capacity for binding to ACE-2 to induce anti-SARS-CoV-2 effects | Leaves of L. chinense Fagus sylvatica, Avena sativa Oryza sativa, Soybean 
|
(211, 219, 220) |
| Glycyrrhizin | Predicted to exhibit a capacity for binding to ACE-2 to induce anti-SARS-CoV-2 effects Note: Yet to be examined against SARS-CoV-2 infection |
Liquorice root (Glycyrrhiza radix),
|
(211) |
| Hesperetin glycoside | Potent inhibitor of SARS-CoV 3CLpro Note: Yet to be examined against SARS-CoV-2 infection |
Citrus aurantium Citri Reticulatae Pericarpium 
|
(211, 212) |
| Naringenin | Binds to ACE-2, a receptor for SARS-CoV-2 |
Citrus wilsonii Tanaka
|
(211, 213) |
| Betulinic acid | Competitively inhibits SARS-CoV 3CL protease |
Outer bark of the birches (Betula)
|
(214, 221) |
| Griffithsin | Binds to the SARS-CoV spike (S) -protein and inhibit viral entry |
Red algae (Griffithsia species)
|
(215, 222) |
| Savinin | Competitively inhibits SARS-CoV 3CL protease | A Lignan from Pterocarpus santalinus
|
(214) |
| Quercetin | Predicted to inhibit SARS-CoV-2 6LU7 Main protease (Mpro) |
Red grapes, citrus fruit (Pubchem) |
(65) |
| Kaempferol | Predicted to inhibit SARS-CoV-2 6LU7 Main protease (Mpro) |
Delphinium (Pubchem) |
(65) |
| Allicin | Predicted to inhibit SARS-CoV-2 6LU7 Main protease (Mpro) | Garlic (Allium sativum) (Pubchem) |
(65) |
| Gingerol | Predicted to inhibit SARS-CoV-2 6LU7 Main protease (Mpro) | Ginger (Pubchem)
|
(65) |
| Catechin | Predicted to inhibit SARS-CoV-2 6LU7 Main protease (Mpro) | Green tea (Pubchem) |
(65) |
| Epicatechingallate | Predicted to inhibit SARS-CoV-2 6LU7 Main protease (Mpro) |
Rhubarb, Parapiptadenia rigida (Pubchem) |
(65) |
| Curcumin | Predicted to inhibit SARS-CoV-2 6LU7 Main protease (Mpro) |
Curcumin longa (Pubchem) |
(65) |
| Apigenin-7- glucoside | Predicted to inhibit SARS-CoV-2 6LU7 Main protease (Mpro) |
Parsley (Pubchem) |
(65) |
| Luteolin-7- glucoside | Predicted to inhibit SARS-CoV-2 6LU7 Main protease (Mpro) | Leaves of Capsicum annuum (Pubchem) |
(65) |