In vitro investigation of metabolic fate of α-mangostin and gartanin via skin permeation by LC-MS/MS and in silico evaluation of the metabolites by ADMET predictor™

Table 1 The predicted K_m (K_i) and V_max values in ADMET Predictor™ for gartanin and α-mangostin

CYP	Gartanin					α-mangostin
CYP	Inhibition	Substrate	K_m (μM)	V_max (nmol/min/nmol P450)	CL_int¹⁾ mL/min/nmol P450)	Inhibition	Substrate	K_m (μM)	V_max (nmol/min/nmol P450)	CL_int¹⁾ mL/min/nmol P450
1A2	✓	✓	34.300	0.397	0.0115	✓	✓	6.740	0.171	0.0254
2C9	✓	✓	0.648	0.083	0.128	✓	✓	0.556	0.033	0.0594
2C19	✕	✓	90.200	0.013	0.00014	✕	✓	41.400	0.014	0.00039
2D6	✓	✕	29.700	109.000	3.67	✓	✕	23.600	103.000	4.364
1) CL_int parameters were calculated using Vmax/Km.
CYP		Gartanin				α-mangostin
CYP		Inhibition		Substrate	K_i (μM)	Inhibition		Substrate		K_i (μM)
3A4_mid		✓		✓	19.951	✓		✓		21.913
3A4_tes		✓		✓	4.274	✓		✓		2.793

ISSN: 2662-7671