LC-MS/MS profiling of Tipuana tipu flower, HPLC-DAD quantification of its bioactive components, and interrelationships with antioxidant, and anti-inflammatory activity: in vitro and in silico approaches

Table 5 The calculated energy binding for the selected compounds

Energy Components (kcal/mol)
Human cyclooxygenase-2
Complex	ΔE_vdW	ΔE_elec	ΔG_gas	ΔG_solv	ΔG_bind
Kaempferol-3-glucoside	-57.06 ± 0.18	-33.40 ± 0.63	-90.50 ± 0.61	40.69 ± 0.37	-49.81 ± 0.31
Orientin	-57.98 ± 0.16	-26.44 ± 0.41	-64.43 ± 0.58	33.84 ± 0.25	-37.29 ± 0.24
Human 5-lipoxygenase
Complex	ΔE_vdW	ΔE_elec	ΔG_gas	ΔG_solv	ΔG_bind
Kaempferol-3-glucoside	-44.39 ± 0.25	-67.54 ± 0.36	-111.93 ± 0.38	55.62 ± 0.25	-56.31 ± 0.24
Orientin	-53.08 ± 0.23	-25.47 ± 0.46	-78.56 ± 0.39	35.33 ± 0.29	-43.22 ± 0.19
Human Nitric oxide synthase (NOS)
Complex	ΔE_vdW	ΔE_elec	ΔG_gas	ΔG_solv	ΔG_bind
Kaempferol-3-glucoside	-44.62 ± 0.58	-70.47 ± 0.33	-115.10 ± 0.15	67.53 ± 0.93	-47.56 ± 0.61
Orientin	-35.37 ± 0.63	-60.79 ± 0.73	-96.17 ± 0.71	65.02 ± 0.25	-31.14 ± 0.74

∆EvdW = van der Waals energy; ∆Eele = electrostatic energy; ∆Gsolv = solvation free energy; ∆Gbind = calculated total binding free energy

ISSN: 2662-7671