. 2022 Jan 28;27(3):918. doi: 10.3390/molecules27030918

Table 3.

Binding free energies estimation for the docked compounds into amyloid beta, tau, and AT1R.

Energy Component	Substance	VDWAALS Kcal·mol⁻¹	EEL Kcal·mol⁻¹	EGB Kcal·mol⁻¹	ESURF Kcal·mol⁻¹	ΔGgas Kcal·mol⁻¹	ΔGsolv Kcal·.mol⁻¹	ΔTOTAL Kcal·mol⁻¹
Amyloid beta	Brassicasterol	−43.04 ± 3.4	−4.86 ± 5.9	15.08 ± 5.0	−5.27 ± 0.4	−47.9 ± 6.7	9.81 ± 4.9	−38.08 ± 3.7
	Kaurenoic acid	−28.75 ± 2.7	−12.91 ± 3.9	18.48 ± 2.9	−3.67 ± 0.3	−50.34 ± 5.0	14.8 ± 2.9	−35.54 ± 3.9
	Rutin	−61.97 ± 4.9	−32.69 ± 11.6	54.48 ± 8.7	−7.86 ± 0.6	−94.67 ± 14.4	46.62 ± 8.2	−48.05 ± 7.0
	Grapeseed extract	−37.72 ± 6.7	−51.73 ± 13.6	51.15 ± 8.6	−5.7 ± 0.6	−89.46 ± 14.1	45.45 ± 8.2	−44.00 ± 7.0
Tau	Brassicasterol	−42.49 ± 2.9	−4.87 ± 3.9	14.00 ± 2.7	−4.68 ± 0.3	−47.37 ± 4.5	9.31 ± 2.7	−38.05 ± 3.5
	Floribundic acid	−20.61 ± 6.2	−12.8 ± 10.9	23.9 ± 12.9	−2.70 ± 0.8	−42.55 ± 16.0	21.16 ± 12.1	−21.39 ± 5.2
	Rutin	−33.86 ± 3.9	−36.7 ± 15.8	48.20 ± 11.5	−4.86 ± 0.4	−70.60 ± 15.3	43.34 ± 11.4	−27.25 ± 6.1
	Nicotinamide	−4.04 ± 4.4	−2.86 ± 4.8	5.77 ± 6.5	−0.58 ± 0.6	−6.90 ± 7.9	5.18 ± 6.0	−1.72 ± 2.4
AT1R	Floribundic acid	−59.73 ± 3.0	−27.18 ± 6.6	44.26 ± 3.9	−7.6 ± 0.2	−95.64 ± 6.1	36.66 ± 3.8	−58.98 ± 4.4
	Glucobrassicin	−44.55 ± 2.5	−7.11 ± 7.9	41.77 ± 6.6	−5.64 ± 0.3	−51.66 ± 8.3	36.13 ± 6.6	−15.53 ± 4.5
	Rutin	−61.99 ± 2.7	−7.33 ± 5.3	37.06 ± 4.7	−7.3 ± 0.3	−69.32 ± 5.7	29.76 ± 4.7	−39.56 ± 3.3
	Telmisartan	−55.15 ± 3.0	−10.27 ± 5.8	33.27 ± 5.2	−6.71 ± 0.3	−65.42 ± 6.3	26.56 ± 5.5	−38.87 ± 3.1