Research Article
Therapeutic Promises of Plant Metabolites against Monkeypox Virus: An In Silico Study
Table 2
Drug profile and ADME analysis of top-ranked metabolites.
| Parameters | Curcumin | Gedunin | Piperine | Coumadin |
| Molecular weight (g/mol) | 368.38 | 482.57 | 285.34 | 308.33 | TPSA (Å2) | 93.06 | 95.34 | 38.77 | 67.51 | Log Po/w (iLOGP) | 3.27 | 3.19 | 3.38 | 2.41 | Log Po/w (WLOGP) | 3.15 | 4.24 | 2.51 | 3.61 | Log Po/w (SILICOS-IT) | 4.04 | 4.44 | 3.41 | 4.36 | Gastrointestinal absorption | High | High | High | High | BBB permeant | No | No | Yes | Yes | P-gp substrate | No | Yes | No | No | CYP1A2 inhibitor | No | No | Yes | No | CYP2C19 inhibitor | No | No | Yes | Yes | CYP2C9 inhibitor | Yes | No | Yes | Yes | CYP2D6 inhibitor | No | No | No | No | CYP3A4 inhibitor | Yes | No | No | No | Log S (ESOL) | −3.94 | −5.40 | −3.74 | −3.70 | Solubility in mg/ml | 4.22e − 02 | 1.93e − 03 | 5.24e − 02 | 6.10e − 02 | Class | Soluble | Moderately soluble | Soluble | Soluble | Log S (Ali) | −4.83 | −5.93 | −3.96 | −3.77 | Solubility in mg/ml | 5.50e − 03 | 5.64e − 04 | 3.16e − 02 | 5.23e − 02 | Class | Moderately soluble | Moderately soluble | Soluble | Soluble | Log S (SILICOS-IT) | −4.45 | −5.75 | −3.00 | −6.33 | Solubility in mg/ml | 1.31e − 02 | 8.50e − 04 | 2.87e − 01 | 1.45e − 04 | Class | Moderately soluble | Moderately soluble | Soluble | Poorly soluble | Hydrogen-bond acceptors | 6 | 7 | 3 | 4 | Hydrogen-bond donors | 2 | 0 | 0 | 1 | Total rotatable bonds | 8 | 3 | 4 | 4 |
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