The Evaluation of <i>Citrus bergamia</i> Phytochemicals as Potential Cholesterol-Lowering Agents against HMG-CoA Reductase: An In Silico Molecular Docking Study
Elevated cholesterol levels, or hypercholesterolemia, have been recognized as the underlying cause of various diseases, most notably cardiovascular diseases. Unfortunately, most cholesterol-lowering (or anti-hypercholesterolemic) drugs are associated with several adverse effects, emphasizing the nee...
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MDPI AG
2024-09-01
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| author | Nesteve John Agosto Patricia Blanch Alambatin Joemer Bacalso JC Cabisada Beatriz Danica Carating |
| author_facet | Nesteve John Agosto Patricia Blanch Alambatin Joemer Bacalso JC Cabisada Beatriz Danica Carating |
| author_sort | Nesteve John Agosto |
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| description | Elevated cholesterol levels, or hypercholesterolemia, have been recognized as the underlying cause of various diseases, most notably cardiovascular diseases. Unfortunately, most cholesterol-lowering (or anti-hypercholesterolemic) drugs are associated with several adverse effects, emphasizing the need to identify new cholesterol-lowering strategies. Natural products, particularly bioactive phytochemicals, have gained significant attention for their safer profile, fewer side effects, and potential health benefits, including cholesterol-lowering properties. The citrus fruit bergamot (<i>Citrus bergamia</i>) is renowned for its diverse array of bioactive phytochemicals. In this study, an in silico approach was utilized to assess the cholesterol-lowering potential of phytochemicals derived from <i>C. bergamia</i>. Molecular docking using AutoDock Vina of the selected phytochemicals was performed against the HMG-CoA reductase (HMGR), an enzyme targeted for hypercholesterolemia. Our results indicated that among the selected 20 phytochemicals, 8, namely eriocitrin, narirutin, scolymoside, neodiosmin, brutieridin, neohesperidin, rhoifolin, and naringin, exhibited better binding affinities than the conventional HMGR inhibitor, atorvastatin (−9.2 kcal/mol). Notably, among these top eight phytochemicals, eriocitrin displayed the most favorable binding affinity of −10.0 kcal/mol. These findings strongly imply that <i>C. bergamia</i> possesses potential HMGR-inhibitory activity and anti-hypercholesterolemic activity, primarily due to the high binding affinities exhibited by its phytochemical constituents. Therefore, further studies must be considered to comprehensively explore the cholesterol-lowering properties of <i>C. bergamia</i> phytochemicals. |
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| language | English |
| publishDate | 2024-09-01 |
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| series | Biology and Life Sciences Forum |
| spelling | doaj-art-ff0e71fbae6c424cadbb2d4032712dde2025-08-20T02:11:01ZengMDPI AGBiology and Life Sciences Forum2673-99762024-09-01351710.3390/blsf2024035007The Evaluation of <i>Citrus bergamia</i> Phytochemicals as Potential Cholesterol-Lowering Agents against HMG-CoA Reductase: An In Silico Molecular Docking StudyNesteve John Agosto0Patricia Blanch Alambatin1Joemer Bacalso2JC Cabisada3Beatriz Danica Carating4Center for Natural Products Research, University of Science and Technology of Southern Philippines, Cagayan de Oro City 9000, PhilippinesDepartment of Chemistry, University of Science and Technology of Southern Philippines, Cagayan de Oro City 9000, PhilippinesDepartment of Chemistry, University of Science and Technology of Southern Philippines, Cagayan de Oro City 9000, PhilippinesDepartment of Chemistry, University of Science and Technology of Southern Philippines, Cagayan de Oro City 9000, PhilippinesDepartment of Chemistry, University of Science and Technology of Southern Philippines, Cagayan de Oro City 9000, PhilippinesElevated cholesterol levels, or hypercholesterolemia, have been recognized as the underlying cause of various diseases, most notably cardiovascular diseases. Unfortunately, most cholesterol-lowering (or anti-hypercholesterolemic) drugs are associated with several adverse effects, emphasizing the need to identify new cholesterol-lowering strategies. Natural products, particularly bioactive phytochemicals, have gained significant attention for their safer profile, fewer side effects, and potential health benefits, including cholesterol-lowering properties. The citrus fruit bergamot (<i>Citrus bergamia</i>) is renowned for its diverse array of bioactive phytochemicals. In this study, an in silico approach was utilized to assess the cholesterol-lowering potential of phytochemicals derived from <i>C. bergamia</i>. Molecular docking using AutoDock Vina of the selected phytochemicals was performed against the HMG-CoA reductase (HMGR), an enzyme targeted for hypercholesterolemia. Our results indicated that among the selected 20 phytochemicals, 8, namely eriocitrin, narirutin, scolymoside, neodiosmin, brutieridin, neohesperidin, rhoifolin, and naringin, exhibited better binding affinities than the conventional HMGR inhibitor, atorvastatin (−9.2 kcal/mol). Notably, among these top eight phytochemicals, eriocitrin displayed the most favorable binding affinity of −10.0 kcal/mol. These findings strongly imply that <i>C. bergamia</i> possesses potential HMGR-inhibitory activity and anti-hypercholesterolemic activity, primarily due to the high binding affinities exhibited by its phytochemical constituents. Therefore, further studies must be considered to comprehensively explore the cholesterol-lowering properties of <i>C. bergamia</i> phytochemicals.https://www.mdpi.com/2673-9976/35/1/7cholesterol-lowering propertiesCitrus bergamiaHMG-CoA reductasemolecular dockingin silico |
| spellingShingle | Nesteve John Agosto Patricia Blanch Alambatin Joemer Bacalso JC Cabisada Beatriz Danica Carating The Evaluation of <i>Citrus bergamia</i> Phytochemicals as Potential Cholesterol-Lowering Agents against HMG-CoA Reductase: An In Silico Molecular Docking Study Biology and Life Sciences Forum cholesterol-lowering properties Citrus bergamia HMG-CoA reductase molecular docking in silico |
| title | The Evaluation of <i>Citrus bergamia</i> Phytochemicals as Potential Cholesterol-Lowering Agents against HMG-CoA Reductase: An In Silico Molecular Docking Study |
| title_full | The Evaluation of <i>Citrus bergamia</i> Phytochemicals as Potential Cholesterol-Lowering Agents against HMG-CoA Reductase: An In Silico Molecular Docking Study |
| title_fullStr | The Evaluation of <i>Citrus bergamia</i> Phytochemicals as Potential Cholesterol-Lowering Agents against HMG-CoA Reductase: An In Silico Molecular Docking Study |
| title_full_unstemmed | The Evaluation of <i>Citrus bergamia</i> Phytochemicals as Potential Cholesterol-Lowering Agents against HMG-CoA Reductase: An In Silico Molecular Docking Study |
| title_short | The Evaluation of <i>Citrus bergamia</i> Phytochemicals as Potential Cholesterol-Lowering Agents against HMG-CoA Reductase: An In Silico Molecular Docking Study |
| title_sort | evaluation of i citrus bergamia i phytochemicals as potential cholesterol lowering agents against hmg coa reductase an in silico molecular docking study |
| topic | cholesterol-lowering properties Citrus bergamia HMG-CoA reductase molecular docking in silico |
| url | https://www.mdpi.com/2673-9976/35/1/7 |
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