Research Article
Molecular Dynamics Simulation of Ligands from Anredera cordifolia (Binahong) to the Main Protease (Mpro) of SARS-CoV-2
Table 4
Prediction results of ADMET properties of each ligand.
| Properties | Procyanidin | Methyl linoleic acid | Oleic acid | Vitexin | Quercetin |
| Absorption | Water solubility (log ml/L) | −2.892 | −6.3 | −5.924 | −2.845 | −2.925 | Intestinal absorption (%) | 55.27 | 91.222 | 91.823 | 46.695 | 77.207 | Skin permeability (log Kp) | −2.735 | −2.725 | −2.725 | −2.735 | −2.735 | Distribution | VDss (log L/kg) | 0.193 | −0.487 | −0.558 | 1.071 | 1.559 | Fraction unbound | 0.284 | 0.062 | 0.052 | 0.242 | 0.206 |
| Metabolism | CYP2D6 substrate | No | No | No | No | No | CYP3A4 substrate | No | Yes | Yes | No | No | CYP2D6 inhibitor | No | No | No | No | No | CYP3A4 inhibitor | No | No | No | No | No | Excretion | Total clearance | 0.58 | 1.918 | 1.884 | 0.444 | 0.407 | Renal OCT2 substrate | No | No | No | No | No |
| Toxicity | AMES toxicity | No | No | No | No | No | Max. tolerated dose | 0.438 | −0.689 | −0.81 | 0.577 | 0.499 | Oral rat acute toxicity (LD50) | 2.482 | 1.476 | 3.259 | 4.635 | 2.471 | Hepatotoxicity | No | Yes | No | No | No | Skin sensitization | No | Yes | Yes | No | No |
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