Table 2a.
Interaction of phytochemicals with Cellular transmembrane serine proteinase and COVID-19 main protease.
| Phyto chemical | Drug Targets |
|||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Cellular transmembrane serine proteinase |
COVID-19 main protease |
|||||||||
| Binding energy | Ligand efficiency | Inhibition constant | h-bond | Residue (h-bond) |
Binding energy | Ligand efficiency | Inhibition constant | h-bond | Residue (h-bond) |
|
| Nelfinavir | −7.66 | −0.19 | 2.41 | 1 | SER195: HG | −8.66 | −0.22 | 451.98 | 2 | SER144: OG MET165:O |
| Flabelliferin | −8.45 | −0.27 | 635.97 | 2 | SER195: HG SER214:HN | −8.42 | −0.27 | 678.08 | 1 | GLY138:HN |
| Curcumin | −7.47 | −0.28 | 3.36 | 3 | GLY148:O ASP147:HN SER195: HG | −6.6 | −0.24 | 14.63 | 1 | CYS145:HN |
| Piperine | −7.28 | −0.35 | 4.59 | 0 | −7.27 | −0.35 | 4.71 | 1 | HIS41:HE2 | |
| Marmelosin | −7.13 | −0.36 | 5.97 | 2 | SER195: OG SER214:HN | −7.2 | −0.36 | 5.3 | 1 | GLU166:HN |
| Ocimin | −6.88 | −0.31 | 9.01 | 0 | −8.03 | −0.37 | 1.31 | 0 | ||
| Leuco anthocyanin | −6.01 | −0.26 | 39.03 | 3 | ASP189:OD1 ASP147:HN SER195: OG | −6.49 | −0.28 | 17.41 | 5 | HIS164:HN MET165:HN TYR161: OH MET165:O SER144: OG |
| Hydroxy chloroquine | −6.73 | −0.29 | 11.68 | 3 | GLU218:O GLY216:HN GLY216:O | −6.24 | −0.27 | 26.77 | 2 | GLY138:O PHE140:HN |
| Remdesivir | −3.97 | −0.09 | 1.22 | 0 | −5.95 | −0.14 | 43.65 | 1 | GLU166:O | |