In silico molecular targets, docking, dynamics simulation and physiologically based pharmacokinetics modeling of oritavancin

Table 6 Pharmacokinetic summary of oritavancin

Parameters (units)	1200 mg	800 mg	200 mg (x3 days)
Parameters (units)	Entire period	Entire period	Entire period
Route of administration—Intravenous bolus
Cmax (mg/L)	35.497 ± 6.387	23.747 ± 4.168	10.97 ± 1.875
Ctrough (mg/L)	0.0435 ± 0.0544	0.0373 ± 0.0681	0.0275 ± 0.0468
AUC (mg×h/L)	3751.9 ± 650.34	2489.6 ± 548.22	1885.3 ± 387.44
Thalf (h)	6.099 ± 7.975	6.572 ± 8.196	80.803 ± 21.78
Tmax (h)	0.1 ± 0.0	0.1 ± 0.0	48.1 ± 7.14e-15
Ka (1/h)	0.0	0.0	0.0
Vss (L/kg)	0.8369 ± 0.1684	0.653 ± 0.1368	0.5255 ± 0.1112
Total Clearance (L/h)	6.034 ± 1.155	6.165 ± 1.314	6.085 ± 1.238
AFE	0.0	0.0	0.0
Route of administration—Intravenous infusion
Cmax (mg/L)	16.559 ± 3.462	11.258 ± 2.4	7.526 ± 1.331
Ctrough (mg/L)	0.0504 ± 0.1001	0.0245 ± 0.0431	0.0252 ± 0.0388
AUC (mg×h/L)	3677.3 ± 825.76	2396.6 ± 446.29	1906.8 ± 324.01
Thalf (h)	154.0 ± 45.763	147.88 ± 41.177	158.36 ± 37.716
Tmax (h)	12.25 ± 0.8008	12.154 ± 0.8091	57.373 ± 0.5858
Ka (1/h)	0.0	0.0	0.0
Vss (L/kg)	0.8386 ± 0.177	0.6017 ± 0.1253	0.6909 ± 0.1293
Total Clearance (L/h)	6.341 ± 1.414	6.397 ± 1.261	5.942 ± 1.045
AFE	0.0	0.0	0.0

Cmax maximum concentration, Ctrough trough concentration at the end of the interval, AUC Area under the curve, T-half elimination half-life, Tmax Time at maximum concentration, Ka absorption rate, Vss volume of distribution at steady state, AFE average fold error where applicable, (%Δ) difference between current and previous simulation when compared

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