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 (Å^2)	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