Molecular Docking and Simulation Studies of Antidiabetic Agents Devised from Hypoglycemic Polypeptide-P of Momordica charantia

Table 5

ADMET profiling enlisting absorption, metabolism, and toxicity-related drug-like parameters of best selected peptides.

	Peptides
	LIVA	TSEP	EKAI	LKHA	EALF	VAEK	DFGAS	EPGGGG
Absorption
BBB	+	+	+	+	–	+	+	+
HIA	–	–	–	+	+	–	–	+
Caco-2 permeability	Caco-2-	Caco-2-	Caco-2-	Caco-2-	Caco-2-	Caco-2-	Caco-2-	Caco-2-
PGS	Substrate	NS	Substrate	Substrate	Substrate	NS	NS	Substrate
PGI	NI	NI	NI	NI	NI	NI	NI	NI
ROCT	NI	NI	NI	NI	NI	NI	NI	NI
Metabolism
CYP3A4 substrate	Substrate	NS	Substrate	Substrate	NS	NS	NS	Substrate
CYP2C9 substrate	NS	NS	Substrate	NS	NS	NS	NS	Substrate
CYP2D6 substrate	NS	NS	NS	NS	NS	NS	NS	NS
CYP3A4 inhibition	NI	NI	NI	NI	NI	NI	NI	NI
CYP2C9 inhibition	NI	NI	NI	NI	NI	NI	NI	NI
CYP2C19 inhibition	NI	NI	NI	NI	NI	NI	NI	NI
CYP2D6 inhibition	NI	NI	NI	NI	NI	NI	NI	NI
CYP1A2 inhibition	NI	NI	NI	NI	NI	NI	NI	NI
Toxicity
Ames toxicity	NAT	NAT	NAT	NAT	NAT	NAT	NAT	NAT
Carcinogens	NC	NC	NC	NC	NC	NC	NC	NC

BBB: blood-brain barrier; HIA: human intestinal absorption; PGS: P-glycoprotein substrate; PGI: P-glycoprotein inhibitor; ROCT: renal organic cation transporter; NS: nonsubstrate; NI: noninhibitor; NAT: non-Ames toxic; NC: noncarcinogenic.