Table 2 Binding affinity of C. rotundicauda bioactive compound
No | Compound | Binding affinity (kcal/mol) | ||
|---|---|---|---|---|
ACE2 | RdRp | 3CLpro | ||
1 | Chloroquine (control drug) | − 5.8 | – | – |
2 | Favipiravir (control drug) | – | − 5.1 | – |
3 | Boceprevir (control drug) | – | – | − 6.7 |
4 | Propanoic acid | − 3.3 | − 3.3 | − 3.4 |
5 | Toluene | − 4.3 | − 3.9 | − 4.2 |
6 | 1,1,2-trichloroethane | − 2.9 | − 2.9 | − 2.6 |
7 | Butyl acetate | − 3.8 | − 3.9 | − 3.5 |
8 | Ethyl benzene | − 4.5 | − 4.3 | − 4.3 |
9 | p-xylene | − 4.6 | − 4.3 | − 4.5 |
10 | o-xylene | − 4.5 | − 4.2 | − 4.3 |
11 | 1,1,2,2-tetrachloroethane | − 3.3 | − 3.0 | − 2.7 |
12 | 2-methyl-5-(4′-methylphenyl)sulfonyl-4-nitroimidazole | − 7.0 | − 5.9 | − 6.8 |
13 | 1,2,4-trimethylbenzene | − 5.1 | − 4.8 | − 4.6 |
14 | Azulene | − 5.4 | − 5.0 | − 5.2 |