Table 4.
The table illustrates median, mean and standard deviation (SD) values for molecular descriptors employed against reported druggable targets identified using in silico-based studies for natural products.
| Target | MW (g/mol) |
TPSA (Å2) |
nROTB |
nHBDon |
nHBAcc |
AlogP |
||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Median | Mean | SD | Median | Mean | SD | Median | Mean | SD | Median | Mean | SD | Median | Mean | SD | Median | Mean | SD | |
| Mpro | 494.12 | 551.96 | 191.8 | 184.98 | 190.75 | 90.49 | 6 | 6.38 | 4.30 | 6 | 6.22 | 3.84 | 11 | 11.94 | 5.27 | −2.24 | −2.03 | 1 |
| 3CLpro | 588.14 | 642.26 | 222.3 | 227.4 | 234.42 | 129.58 | 5.5 | 6.77 | 5.69 | 8.5 | 8.63 | 4.98 | 13 | 13.95 | 7.59 | −2.55 | −2.31 | 8.02 |
| PLpro | 467.74 | 413.71 | 113.8 | 118.76 | 118.08 | 18.98 | 2 | 2.5 | 1.73 | 4 | 4 | 1.63 | 7.5 | 7.25 | 0.95 | −1.29 | −1.11 | 2.94 |
| S protein | 226.59 | 226.59 | 53.03 | 89.49 | 89.49 | 7.54 | 1 | 1 | 1.41 | 3.5 | 3.5 | 0.70 | 5 | 5 | 0 | −1.72 | −1.72 | 2.34 |
| RdRp | 584.11 | 584.11 | 22.62 | 236.82 | 236.82 | 23.06 | 6.5 | 6.5 | 0.70 | 8 | 8 | 1.41 | 14 | 14 | 1.41 | −2.13 | −2.13 | 2.88 |
| TMPRSS2 | 415.60 | 429.44 | 110.1 | 139.71 | 143.25 | 73.87 | 2 | 3 | 3.63 | 4.5 | 4.5 | 3.61 | 8.5 | 9.33 | 3.72 | −1.14 | −1.48 | 3.83 |
| Cathepsin | 466.27 | 441.16 | 54.09 | 83.53 | 82.38 | 33.26 | 1 | 1.66 | 2.08 | 3 | 2.33 | 2.08 | 6 | 6.33 | 1.52 | 0.28 | 0.41 | 1.19 |
| S Protein and ACE2 | 302.04 | 369.69 | 176.4 | 107.22 | 109.83 | 67.27 | 1 | 3 | 3.08 | 3 | 3.55 | 2.06 | 6 | 6.44 | 4 | −0.65 | −0.37 | 1.60 |
| Multitargeted | 448.10 | 448.10 | 120.1 | 138.2 | 126.32 | 67.54 | 3 | 3.53 | 2.18 | 3 | 4.30 | 3.30 | 8 | 7.53 | 3.35 | −1.25 | −0.99 | 3.44 |