Preparation of Polyphenol-Rich Herbal Beverages from White Willow (Salix alba) Bark with Potential Alzheimer’s Disease Inhibitory Activity In Silico
Abstract
:1. Introduction
2. Materials and Methods
2.1. Plant Material
2.2. Chemicals and Reagents
2.3. Preparation of Willow Infusions
2.4. Determination of the Total Phenolic Content
2.5. Separation and Quantification of Phenolic Constituents Content
2.6. Determination of Antioxidant Activity
2.6.1. DPPH Assay
2.6.2. FRAP Assay
2.7. HPLC Analysis
2.8. Color Measurement
2.9. Molecular Docking
2.10. Statistical Analysis
3. Results and Discussion
3.1. Effect of Ethanol
3.2. Effect of Temperature
3.3. Effect of pH
3.4. Neuroprotective Potentials of White Willow Polyphenols
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Ethanol (%) | TPC (mg GAE/g d.w.) | DPPH (mg AAE/g d.w.) | FRAP (mmol TE/g d.w.) | Color | ||
---|---|---|---|---|---|---|
Lightness (L*) | Chroma (C*) | Hue Angle (H°) | ||||
20 | 44.25 ± 0.50 a | 75.78 ± 1.07 b | 284.05 ± 4.76 a | 18.03 ± 0.09 b | 16.49 ± 0.17 b | 52.73 ± 0.21 c |
30 | 54.53 ± 0.64 b | 85.94 ± 0.64 c | 334.59 ± 0.76 b | 18.00 ± 0.22 b | 17.75 ± 0.36 c | 48.50 ± 1.06 b |
50 | 61.06 ± 0.43 c | 103.45 ± 0.77 d | 402.49 ± 4.27 c | 16.76 ± 0.21 a | 15.29 ± 0.14 a | 43.89 ± 1.66 a |
70 | 54.48 ± 1.26 b | 85.76 ± 0.20 c | 341.62 ± 1.79 b | 19.27 ± 0.19 c | 19.08 ± 0.22 d | 53.64 ± 0.64 c |
96 | 44.71 ± 0.28 a | 73.07 ± 0.82 a | 278.32 ± 1.88 a | 23.97 ± 0.39 d | 21.03 ± 0.26 e | 74.99 ± 0.88 d |
Temperature (°C) | TPC (mg GAE/g d.w.) | DPPH (mg AAE/g d.w.) | FRAP (mmol TE/g d.w.) | Color | ||
---|---|---|---|---|---|---|
Lightness (L*) | Chroma (C*) | Hue Angle (H°) | ||||
25 | 38.35 ± 0.37 a | 57.01 ± 0.74 a | 229.63 ± 1.27 a | 20.75 ± 0.08 d | 17.64 ± 0.57 a | 65.51 ± 0.62 d |
40 | 41.99 ± 0.51 b | 63.00 ± 0.54 b | 233.97 ± 2.55 a | 18.50 ± 0.46 c | 14.80 ± 1.78 a | 58.19 ± 1.06 c |
60 | 44.13 ± 0.52 c | 67.96 ± 1.55 c | 247.59 ± 2.93 b | 16.74 ± 0.20 b | 14.56 ± 0.04 a | 50.35 ± 1.29 b |
80 | 46.53 ± 0.20 d | 72.89 ± 0.59 d | 246.68 ± 1.93 b | 15.58 ± 0.16 a | 13.85 ± 0.21 b | 43.97 ± 0.17 a |
pH | Temperature (°C) | TPC (mg GAE/g d.w.) | DPPH (mg AAE/g d.w.) | FRAP (mmol TE/g d.w.) | Color | ||
---|---|---|---|---|---|---|---|
Lightness (L*) | Chroma (C*) | Hue Angle (H°) | |||||
2.11 | 25 | 41.21 ± 0.18 b | 61.92 ± 1.83 b | 232.25 ± 0.86 a | 27.34 ± 0.19 d | 23.95 ± 0.26 d | 80.70 ± 1.05 d |
4.20 | 25 | 40.26 ± 0.64 b | 58.18 ± 2.13 b | 231.68 ± 2.04 a | 24.40 ± 0.34 c | 23.80 ± 0.26 d | 73.05 ± 0.74 c |
6.12 | 25 | 38.01 ± 0.59 a | 52.38 ± 2.95 a | 229.11 ± 1.27 a | 18.41 ± 0.26 a | 19.17 ± 0.51 a | 52.19 ± 0.54 a |
2.60 | 80 | 46.70 ± 0.58 c | 72.25 ± 0.75 c | 245.79 ± 1.57 b | 24.01 ± 0.34 c | 21.23 ± 0.72 c | 59.87 ± 0.26 b |
2.04 | 100 | 48.02 ± 1.26 c | 76.43 ± 1.39 c | 257.11 ± 1.86 c | 21.59 ± 0.68 b | 18.10 ± 0.84 b | 51.95 ± 1.63 a |
Receptor (PDB ID) | Ligand | Binding Energy (kcal/mol) | Hydrogen Bond | Hydrophobic Interaction | Interaction | |
---|---|---|---|---|---|---|
Amino Acid | Distance (Å) | |||||
AChE (4EY7) | Donepezil | −12.3 | Phe-295 | 1.79 | Trp-86, Trp-286, Tyr-337, Phe-338, Tyr-341 | Trp-86, Tyr-341, Trp-286 |
Epicatechin | −10 | Gly-121 | 2.60 | Tyr-124, Trp-286, Phe-297, Tyr-341 | Tyr-341 | |
Gly-122 | 2.19 | |||||
Chlorogenic acid | −9.8 | Gly-121 | 2.72 | Trp-286, Phe-338, Tyr-341 | His-447 | |
Gly-122 | 3.10 | |||||
Ser-203 | 2.31, 3.12 | |||||
Ser-293 | 2.93 | |||||
Arg-296 | 1.99 | |||||
Tyr-124 | 2.52 | |||||
Salicin | −8.3 | Glu-202 | 2.09 | Phe-338, Tyr-341 | Tyr-337 | |
Ser-203 | 2.80 | |||||
p-coumaric acid | −7.4 | Tyr-133 | 2.21 | Trp-86 | Trp-86 | |
Tyr-341 | 3.01 | |||||
Tyr-337 | 2.53 | |||||
p-salicylic acid | −6.5 | Tyr-133 | 2.81 | Trp-86, Tyr-337 | Trp-86 | |
BuChE (4BDS) | Tacrine | −8.5 | His-438 | 2.11 | Trp-82, Ala-328, Tyr-332, Trp-430 | Trp-82 |
Chlorogenic acid | −8.7 | Asp-70 | 2.23, 3.41 | Phe-329 | Trp-231 | |
Tyr-332 | 2.71, 2.90, 2.32 | |||||
His-438 | 2.22 | |||||
Ser-198 | 3.19 | |||||
Epicatechin | −8.4 | Asn-68 | 2.57 | - | Trp-82 | |
Asp-70 | 2.33 | |||||
His-438 | 2.11 | |||||
Salicin | −7.4 | Trp-82 | 2.58 | Ala-328 | - | |
Gly-115 | 2.49, 2.72 | |||||
Tyr-128 | 2.19 | |||||
Glu-197 | 2.61 | |||||
p-coumaric acid | −6.9 | Trp-82 | 2.27 | Trp-82 | Trp-82 | |
Glu-197 | 2.01 | |||||
Trp-430 | 2.50 | |||||
Tyr-440 | 2.44 | |||||
p-salicylic acid | −6.1 | Tyr-128 | 2.92 | - | Trp-82 | |
Gly-115 | 3.42 | |||||
Glu-197 | 2.19 |
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Zheng, L.; Jacquier, J.-C.; Harbourne, N. Preparation of Polyphenol-Rich Herbal Beverages from White Willow (Salix alba) Bark with Potential Alzheimer’s Disease Inhibitory Activity In Silico. Beverages 2024, 10, 75. https://doi.org/10.3390/beverages10030075
Zheng L, Jacquier J-C, Harbourne N. Preparation of Polyphenol-Rich Herbal Beverages from White Willow (Salix alba) Bark with Potential Alzheimer’s Disease Inhibitory Activity In Silico. Beverages. 2024; 10(3):75. https://doi.org/10.3390/beverages10030075
Chicago/Turabian StyleZheng, Liwen, Jean-Christophe Jacquier, and Niamh Harbourne. 2024. "Preparation of Polyphenol-Rich Herbal Beverages from White Willow (Salix alba) Bark with Potential Alzheimer’s Disease Inhibitory Activity In Silico" Beverages 10, no. 3: 75. https://doi.org/10.3390/beverages10030075