Lipid-Lowering Potential of Almond Hulls (Quercetin, Baicalein, and Kaempferol): Insights from Network Pharmacology and Molecular Dynamics
The advancement of modern lifestyles has precipitated excessive consumption of energy-dense foods, driving the escalating global burden of lipid metabolism dysregulation-related pathologies—including obesity, type 2 diabetes mellitus (T2DM), non-alcoholic fatty liver disease (NAFLD), and cardiovascu...
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2025-06-01
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| author | Qiming Miao Lu Sun Jiayuan Wu Xinyue Zhu Juer Liu Roger Ruan Guangwei Huang Shengquan Mi Yanling Cheng |
| author_facet | Qiming Miao Lu Sun Jiayuan Wu Xinyue Zhu Juer Liu Roger Ruan Guangwei Huang Shengquan Mi Yanling Cheng |
| author_sort | Qiming Miao |
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| description | The advancement of modern lifestyles has precipitated excessive consumption of energy-dense foods, driving the escalating global burden of lipid metabolism dysregulation-related pathologies—including obesity, type 2 diabetes mellitus (T2DM), non-alcoholic fatty liver disease (NAFLD), and cardiovascular disorders—which collectively pose a formidable challenge to global public health systems. The almond hull, as a by-product of almond processing, is rich in polyphenolic compounds with demonstrated antioxidant, anti-inflammatory, and lipid-lowering potential, though its precise hypo-lipidemic mechanisms remain elusive. In this study, polyphenols were extracted from almond hulls using 50% ethanol with ultrasound-assisted extraction, followed by preliminary purification via solvent partitioning. The ethyl acetate fraction was analyzed by liquid chromatography–mass spectrometry (LC-MS). Network pharmacology and molecular docking were employed to investigate the interactions between key bioactive constituents (e.g., quercetin, baicalein, and kaempferol) and targets in lipid metabolism-related pathways. Molecular dynamics (MD) simulations further evaluated the stability of the lowest-energy complexes. Results revealed that the ethyl acetate fraction exhibited potent pancreatic lipase inhibitory activity (IC50 = 204.2 µg/mL). At 0.1 mg/mL after 24 h treatment, it significantly reduced free fatty acids (FFAs)-induced intracellular triglyceride accumulation (<i>p</i> < 0.01) and enhanced cellular antioxidant capacity. Network pharmacology and in vitro studies suggest almond hull extract modulates PI3K-AKT signaling and improves insulin resistance, demonstrating lipid-lowering effects. These findings support its potential in functional foods and pharmaceuticals, though further in vivo validation and mechanistic investigations are required. |
| format | Article |
| id | doaj-art-759b659f413843cca2b494adc080d6f9 |
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| issn | 1467-3037 1467-3045 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | MDPI AG |
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| series | Current Issues in Molecular Biology |
| spelling | doaj-art-759b659f413843cca2b494adc080d6f92025-08-20T02:24:37ZengMDPI AGCurrent Issues in Molecular Biology1467-30371467-30452025-06-0147645010.3390/cimb47060450Lipid-Lowering Potential of Almond Hulls (Quercetin, Baicalein, and Kaempferol): Insights from Network Pharmacology and Molecular DynamicsQiming Miao0Lu Sun1Jiayuan Wu2Xinyue Zhu3Juer Liu4Roger Ruan5Guangwei Huang6Shengquan Mi7Yanling Cheng8Biochemical Engineering College, Beijing Union University, Beijing 100101, ChinaBiochemical Engineering College, Beijing Union University, Beijing 100101, ChinaBiochemical Engineering College, Beijing Union University, Beijing 100101, ChinaBiochemical Engineering College, Beijing Union University, Beijing 100101, ChinaCenter for Biorefining & Department of Bioproducts and Biosystems Engineering, University of Minnesota, St. Paul, MN 55108, USACenter for Biorefining & Department of Bioproducts and Biosystems Engineering, University of Minnesota, St. Paul, MN 55108, USAAlmond Board of California, Modesto, CA 95354, USABiochemical Engineering College, Beijing Union University, Beijing 100101, ChinaBiochemical Engineering College, Beijing Union University, Beijing 100101, ChinaThe advancement of modern lifestyles has precipitated excessive consumption of energy-dense foods, driving the escalating global burden of lipid metabolism dysregulation-related pathologies—including obesity, type 2 diabetes mellitus (T2DM), non-alcoholic fatty liver disease (NAFLD), and cardiovascular disorders—which collectively pose a formidable challenge to global public health systems. The almond hull, as a by-product of almond processing, is rich in polyphenolic compounds with demonstrated antioxidant, anti-inflammatory, and lipid-lowering potential, though its precise hypo-lipidemic mechanisms remain elusive. In this study, polyphenols were extracted from almond hulls using 50% ethanol with ultrasound-assisted extraction, followed by preliminary purification via solvent partitioning. The ethyl acetate fraction was analyzed by liquid chromatography–mass spectrometry (LC-MS). Network pharmacology and molecular docking were employed to investigate the interactions between key bioactive constituents (e.g., quercetin, baicalein, and kaempferol) and targets in lipid metabolism-related pathways. Molecular dynamics (MD) simulations further evaluated the stability of the lowest-energy complexes. Results revealed that the ethyl acetate fraction exhibited potent pancreatic lipase inhibitory activity (IC50 = 204.2 µg/mL). At 0.1 mg/mL after 24 h treatment, it significantly reduced free fatty acids (FFAs)-induced intracellular triglyceride accumulation (<i>p</i> < 0.01) and enhanced cellular antioxidant capacity. Network pharmacology and in vitro studies suggest almond hull extract modulates PI3K-AKT signaling and improves insulin resistance, demonstrating lipid-lowering effects. These findings support its potential in functional foods and pharmaceuticals, though further in vivo validation and mechanistic investigations are required.https://www.mdpi.com/1467-3045/47/6/450almond hullextractionmechanismsHepG2 cells |
| spellingShingle | Qiming Miao Lu Sun Jiayuan Wu Xinyue Zhu Juer Liu Roger Ruan Guangwei Huang Shengquan Mi Yanling Cheng Lipid-Lowering Potential of Almond Hulls (Quercetin, Baicalein, and Kaempferol): Insights from Network Pharmacology and Molecular Dynamics Current Issues in Molecular Biology almond hull extraction mechanisms HepG2 cells |
| title | Lipid-Lowering Potential of Almond Hulls (Quercetin, Baicalein, and Kaempferol): Insights from Network Pharmacology and Molecular Dynamics |
| title_full | Lipid-Lowering Potential of Almond Hulls (Quercetin, Baicalein, and Kaempferol): Insights from Network Pharmacology and Molecular Dynamics |
| title_fullStr | Lipid-Lowering Potential of Almond Hulls (Quercetin, Baicalein, and Kaempferol): Insights from Network Pharmacology and Molecular Dynamics |
| title_full_unstemmed | Lipid-Lowering Potential of Almond Hulls (Quercetin, Baicalein, and Kaempferol): Insights from Network Pharmacology and Molecular Dynamics |
| title_short | Lipid-Lowering Potential of Almond Hulls (Quercetin, Baicalein, and Kaempferol): Insights from Network Pharmacology and Molecular Dynamics |
| title_sort | lipid lowering potential of almond hulls quercetin baicalein and kaempferol insights from network pharmacology and molecular dynamics |
| topic | almond hull extraction mechanisms HepG2 cells |
| url | https://www.mdpi.com/1467-3045/47/6/450 |
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