HMG – CoA reductase inhibition mediated hypocholesterolemic potential of myricetin and quercetin: in-silico and in-vivo studies
ABSTRACTThe study was aimed to examine the HMG-CoA reductase (HMGCR) inhibition potential. The in-silico investigations followed the assessments of molecular docking, druggability and molecular dynamics. The molecular dynamics was performed at 100 ns by calculating interaction free energies, RSMD, R...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Taylor & Francis Group
2023-12-01
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| Series: | CyTA - Journal of Food |
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| Online Access: | https://www.tandfonline.com/doi/10.1080/19476337.2022.2162976 |
| _version_ | 1797392490631790592 |
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| author | Priyanka Riyad Ashok Purohit Karishma Sen Anil Panwar Heera Ram |
| author_facet | Priyanka Riyad Ashok Purohit Karishma Sen Anil Panwar Heera Ram |
| author_sort | Priyanka Riyad |
| collection | DOAJ |
| description | ABSTRACTThe study was aimed to examine the HMG-CoA reductase (HMGCR) inhibition potential. The in-silico investigations followed the assessments of molecular docking, druggability and molecular dynamics. The molecular dynamics was performed at 100 ns by calculating interaction free energies, RSMD, RSMF, radius of gyration and SASA. Consequently, in-vivo examinations were performed by using a hypercholesterolemic rabbit animal model. The molecular docking showed significant interaction capabilities of myricetin as revealed by binding energy data up to −8.4 Kcal/mol. Accordingly, the data of molecular dynamics i.e. free energy, solvation free energy, radius of gyration, RSMD, RSMF and SASA were shown significant interaction capabilities of myricetin with HMGCR. Supportively, significant ameliorations were made in lipid profile, dyslipidemia indices and oxidative stress by the treatments of myricetin compared to quercetin and atorvastatin. Thus, it can be concluded that myricetin is a potent flavanol with significant potential for HMGCR inhibition and free radical scavenging capability. |
| first_indexed | 2024-03-08T23:48:08Z |
| format | Article |
| id | doaj.art-c882e8c59ad3423ea4082e52e4038be6 |
| institution | Directory Open Access Journal |
| issn | 1947-6337 1947-6345 |
| language | English |
| last_indexed | 2024-03-08T23:48:08Z |
| publishDate | 2023-12-01 |
| publisher | Taylor & Francis Group |
| record_format | Article |
| series | CyTA - Journal of Food |
| spelling | doaj.art-c882e8c59ad3423ea4082e52e4038be62023-12-13T14:31:47ZengTaylor & Francis GroupCyTA - Journal of Food1947-63371947-63452023-12-0121111512510.1080/19476337.2022.2162976HMG – CoA reductase inhibition mediated hypocholesterolemic potential of myricetin and quercetin: in-silico and in-vivo studiesPriyanka Riyad0Ashok Purohit1Karishma Sen2Anil Panwar3Heera Ram4Department of Zoology, Jai Narain Vyas University, Jodhpur, IndiaDepartment of Zoology, Jai Narain Vyas University, Jodhpur, IndiaDepartment of Zoology, Jai Narain Vyas University, Jodhpur, IndiaDepartment of Molecular Biology, Biotechnology & Bioinformatics, College of Basic Sciences & Humanities, CCS Haryana Agricultural University, Hisar, IndiaDepartment of Zoology, Jai Narain Vyas University, Jodhpur, IndiaABSTRACTThe study was aimed to examine the HMG-CoA reductase (HMGCR) inhibition potential. The in-silico investigations followed the assessments of molecular docking, druggability and molecular dynamics. The molecular dynamics was performed at 100 ns by calculating interaction free energies, RSMD, RSMF, radius of gyration and SASA. Consequently, in-vivo examinations were performed by using a hypercholesterolemic rabbit animal model. The molecular docking showed significant interaction capabilities of myricetin as revealed by binding energy data up to −8.4 Kcal/mol. Accordingly, the data of molecular dynamics i.e. free energy, solvation free energy, radius of gyration, RSMD, RSMF and SASA were shown significant interaction capabilities of myricetin with HMGCR. Supportively, significant ameliorations were made in lipid profile, dyslipidemia indices and oxidative stress by the treatments of myricetin compared to quercetin and atorvastatin. Thus, it can be concluded that myricetin is a potent flavanol with significant potential for HMGCR inhibition and free radical scavenging capability.https://www.tandfonline.com/doi/10.1080/19476337.2022.2162976HMGCRmyricetinquercetinmolecular dynamicsantioxidantshypercholesterolemia |
| spellingShingle | Priyanka Riyad Ashok Purohit Karishma Sen Anil Panwar Heera Ram HMG – CoA reductase inhibition mediated hypocholesterolemic potential of myricetin and quercetin: in-silico and in-vivo studies CyTA - Journal of Food HMGCR myricetin quercetin molecular dynamics antioxidants hypercholesterolemia |
| title | HMG – CoA reductase inhibition mediated hypocholesterolemic potential of myricetin and quercetin: in-silico and in-vivo studies |
| title_full | HMG – CoA reductase inhibition mediated hypocholesterolemic potential of myricetin and quercetin: in-silico and in-vivo studies |
| title_fullStr | HMG – CoA reductase inhibition mediated hypocholesterolemic potential of myricetin and quercetin: in-silico and in-vivo studies |
| title_full_unstemmed | HMG – CoA reductase inhibition mediated hypocholesterolemic potential of myricetin and quercetin: in-silico and in-vivo studies |
| title_short | HMG – CoA reductase inhibition mediated hypocholesterolemic potential of myricetin and quercetin: in-silico and in-vivo studies |
| title_sort | hmg coa reductase inhibition mediated hypocholesterolemic potential of myricetin and quercetin in silico and in vivo studies |
| topic | HMGCR myricetin quercetin molecular dynamics antioxidants hypercholesterolemia |
| url | https://www.tandfonline.com/doi/10.1080/19476337.2022.2162976 |
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