Molecular Dynamics Simulation of Ligands from Anredera cordifolia (Binahong) to the Main Protease (M^pro) 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