Antioxidant evaluation and computational prediction of prospective drug-like compounds from polyphenolic-rich extract of Hibiscus cannabinus L. seed as antidiabetic and neuroprotective targets: assessment through in vitro and in silico studies

Table 3 ADMET properties of lead compounds from polyphenolic-rich extract of Hibiscus cannabinus (PEHc)

Compounds	Absorption				Distribution			Metabolism		Excretion	Toxicity
Compounds	Caco-2-Permeability	Pgp-inhibitor	Pgp-substrate	HIA	PPB (%)	VD	BBB-Penetration	Inhibitor	Substrate	CL	hERG-Blockers	AMES Toxicity	Carcin
Cianidanol	-6.052	0.008	0.010	0.035	89.2	0.656	0.029	CYP1A2, CYP3A4, CYP2C19, CYP2C9, CYP2D6	CYP2C9, CYP1A2, CYP3A4, CYP2C19, CYP2D6	17.30	0.033	0.604	0.185
ϒ-Tocopherol	-4.991	0.040	0.001	0.002	100.7	4.565	0.916	CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4	CYP1A2, CYP2C9, CYP2C19, CYP2D6, CYP3A4	6.64	0.023	0.037	0.029
Hibiscetin	-5.961	0.006	0.002	0.089	91.79	0.656	0.003	CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4	CYP2C19, CYP1A2, CYP2C9, CYP2D6, CYP3A4	8.23	0.142	0.595	0.036
Kaempferol	-4.974	0.004	0.011	0.008	97.86	0.522	0.009	CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4	CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4	6.87	0.070	0.672	0.097

Key: Caco-2 Human colon adenocarcinoma cell lines (log cm/s; permeability predicted value > -5.15 log cm/s)
Pgp P-glycoprotein; inhibitor or substrate (Probability; 0–0.3: excellent; 0.3–0.7 medium; 0.7–1.0(+ +): poor)
HIA Human intestinal absorption (Probability; 0–0.3: excellent; 0.3–0.7: medium; 0.7–1.0(+ +): poor)
VD Volume of distribution (log L/kg; excellent: 0.04–20; otherwise: poor)
CYP Cytochrome
PPB Plasma protein binding (Excellent ≤ 90%; otherwise- poor)
BBB-Penetration Blood–brain barrier penetration (Probability; excellent: 0–0.3; medium: 0.3–0.7; poor: 0.7–1.0(+ +)
CL Clearance (log ml/min/kg; excellent: ≥ 5; poor: < 5)
hERG-Blockers (Excellent: 0–0.3; medium: 0.3–0.7; poor: 0.7–1.0(+ +))
AMES Toxicity (Excellent: 0–0.3; medium: 0.3–0.7; poor: 0.7–1.0(+ +))
Carcin Carcinogencity (Excellent: 0–0.3; medium: 0.3–0.7; poor: 0.7–1.0(+ +))

ISSN: 2662-7671