Research Article
Potential of Plant Bioactive Compounds as SARS-CoV-2 Main Protease (Mpro) and Spike (S) Glycoprotein Inhibitors: A Molecular Docking Study
Table 1
Lipinski’s rule of five (RO5) of SARS-CoV-2 Mpro/3CLpro and S protein potential inhibitors.
| | Compounds | Molecular formula | Properties | | Molecular weight (<500 g/mol) | (<5) | H-bond donor (<5) | H-bond acceptor (<10) | Violations | Meet RO5 criteria |
| | Nelfinavir | | 567.78 | 4.41 | 4 | 5 | 1 | Yes | | Chloroquine | | 319.87 | 4.15 | 1 | 2 | 0 | Yes | | Hydroxy-chloroquine sulfate | | 439.95 | 2.13 | 4 | 7 | 0 | Yes | | Hesperidin | | 610.56 | −1.06 | 8 | 15 | 3 | No | | Nabiximols | | 628.92 | 9.12 | 3 | 4 | 2 | No | | Pectolinarin | | 622.57 | −0.09 | 7 | 15 | 3 | No | | Epigallocatechin gallate | | 458.37 | 0.95 | 8 | 11 | 2 | No | | Rhoifolin | | 578.52 | −0.81 | 8 | 14 | 3 | No | | Morin | | 302.24 | 1.2 | 5 | 7 | 0 | Yes | | Kaempferol | | 286.24 | 1.58 | 4 | 6 | 0 | Yes | | Herbacetin | | 302.24 | 1.33 | 5 | 7 | 0 | Yes | | Ethyl cholate | | 436.62 | 3.5 | 3 | 5 | 0 | Yes | | Quinine | | 324.42 | 2.81 | 1 | 4 | 0 | Yes | | Nobiletin | | 402.39 | 3.02 | 0 | 8 | 0 | Yes | | Tangeretin | | 372.37 | 3.02 | 0 | 7 | 0 | Yes | | Chalcone | | 402.39 | 3.30 | 0 | 1 | 0 | Yes | | 6-Gingerol | | 294.38 | 3.02 | 2 | 4 | 0 | Yes | | Bis (3, 5, 5-trimethylhexyl) phthalate | | 418.61 | 6.47 | 0 | 4 | 1 | Yes | | Myristicin | | 192.21 | 2.49 | 0 | 3 | 0 | Yes | | Eugenol | | 164.20 | 2.25 | 1 | 2 | 0 | Yes | | 6-Shogaol | | 176.37 | 3.76 | 1 | 0 | 0 | Yes |
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