Potential Effect of Baobab’s Polyphenols as Antihyperlipidemic Agents: In Silico Study
<i>Adansonia digitata</i> L. is an African tree commonly called baobab. This tree is effectively used in traditional medicine to treat cardiovascular disorders. Hyperlipidemia is a well-known cardiovascular risk factor associated with the increased incidence of mortality worldwide. This...
| Main Authors: | , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-08-01
|
| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/28/16/6112 |
| _version_ | 1797583643489599488 |
|---|---|
| author | Alaa Alnoor Alameen Monerah R. Alothman Mona S. Al Wahibi Ejlal Mohamed Abdullah Rehab Ali Mohnad Abdalla Sndos Z. A. Fattiny Rasha Elsayim |
| author_facet | Alaa Alnoor Alameen Monerah R. Alothman Mona S. Al Wahibi Ejlal Mohamed Abdullah Rehab Ali Mohnad Abdalla Sndos Z. A. Fattiny Rasha Elsayim |
| author_sort | Alaa Alnoor Alameen |
| collection | DOAJ |
| description | <i>Adansonia digitata</i> L. is an African tree commonly called baobab. This tree is effectively used in traditional medicine to treat cardiovascular disorders. Hyperlipidemia is a well-known cardiovascular risk factor associated with the increased incidence of mortality worldwide. This study aimed to demonstrate the mechanism of baobab polyphenols in the activities of hydroxy-3-methylglutaryl coenzyme A (HMG-CoA) reductase and pancreatic lipase as lipid metabolic enzymes. Molecular docking and an incentive for drug design showed that all the polyphenols in baobab bound to the proteins with higher affinity and a lower binding energy compared with simvastatin as the positive control (ΔG: from −5.5 kcal/mol to −6.5 kcal/mol). The same polyphenols exhibited a considerable binding affinity to pancreatic lipase (ΔG: from −7.5 kcal/mol to −9.8 kcal/mol) in comparison with the control and HMG-CoA reductase. Quercetin showed the best docking score from the selected Baobab polyphenols (ΔG = −9.8 kcal/mol). The root mean square deviation (RMSD) results indicated that stable epicatechin and quercetin complexes were demonstrated with HMG-CoA reductase, and other less stable complexes were developed using rutin and chlorogenic acid. Moreover, the analysis of the root mean square fluctuation (RMSF) simulation results was consistent with that of the RMSD. The RMSF value for all the baobab polyphenols, including the crystal control ligand, was kept between 0.80 and 8.00 Å, similarly to simvastatin, and less than 4.8 Å for pancreatic lipase. Chlorogenic acid, quercetin, epicatechin, and rutin had negative ΔG binding scores from highest to lowest. The same ligands displayed more negative ΔG binding scores than those observed in HMG-CoA reductase and crystal control ligand (methoxyundecyl phosphinic acid) in their simulation with pancreatic lipase. In conclusion, baobab polyphenols interact with HMG-CoA reductase and pancreatic lipase to inhibit their substrate binding and block their activity. |
| first_indexed | 2024-03-10T23:41:45Z |
| format | Article |
| id | doaj.art-b14ccb2da6bb4356bb7be803b2de8195 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T23:41:45Z |
| publishDate | 2023-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-b14ccb2da6bb4356bb7be803b2de81952023-11-19T02:25:04ZengMDPI AGMolecules1420-30492023-08-012816611210.3390/molecules28166112Potential Effect of Baobab’s Polyphenols as Antihyperlipidemic Agents: In Silico StudyAlaa Alnoor Alameen0Monerah R. Alothman1Mona S. Al Wahibi2Ejlal Mohamed Abdullah3Rehab Ali4Mohnad Abdalla5Sndos Z. A. Fattiny6Rasha Elsayim7Department of Pharmacology and Toxicology, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi ArabiaDepartment of Botany and Microbiology, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaDepartment of Botany and Microbiology, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaDepartment of Biochemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaDepartment of Drug and Toxicology, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi ArabiaDepartment of Medicine, Vascular Biology Center, Medical College of Georgia at Augusta University, Augusta, GA 30912, USADepartment of Food Science and Nutrition, College of Food and Agriculture Sciences, King Saud University, P.O. Box 2460, Riyadh 11451, Saudi ArabiaDepartment of Botany and Microbiology, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia<i>Adansonia digitata</i> L. is an African tree commonly called baobab. This tree is effectively used in traditional medicine to treat cardiovascular disorders. Hyperlipidemia is a well-known cardiovascular risk factor associated with the increased incidence of mortality worldwide. This study aimed to demonstrate the mechanism of baobab polyphenols in the activities of hydroxy-3-methylglutaryl coenzyme A (HMG-CoA) reductase and pancreatic lipase as lipid metabolic enzymes. Molecular docking and an incentive for drug design showed that all the polyphenols in baobab bound to the proteins with higher affinity and a lower binding energy compared with simvastatin as the positive control (ΔG: from −5.5 kcal/mol to −6.5 kcal/mol). The same polyphenols exhibited a considerable binding affinity to pancreatic lipase (ΔG: from −7.5 kcal/mol to −9.8 kcal/mol) in comparison with the control and HMG-CoA reductase. Quercetin showed the best docking score from the selected Baobab polyphenols (ΔG = −9.8 kcal/mol). The root mean square deviation (RMSD) results indicated that stable epicatechin and quercetin complexes were demonstrated with HMG-CoA reductase, and other less stable complexes were developed using rutin and chlorogenic acid. Moreover, the analysis of the root mean square fluctuation (RMSF) simulation results was consistent with that of the RMSD. The RMSF value for all the baobab polyphenols, including the crystal control ligand, was kept between 0.80 and 8.00 Å, similarly to simvastatin, and less than 4.8 Å for pancreatic lipase. Chlorogenic acid, quercetin, epicatechin, and rutin had negative ΔG binding scores from highest to lowest. The same ligands displayed more negative ΔG binding scores than those observed in HMG-CoA reductase and crystal control ligand (methoxyundecyl phosphinic acid) in their simulation with pancreatic lipase. In conclusion, baobab polyphenols interact with HMG-CoA reductase and pancreatic lipase to inhibit their substrate binding and block their activity.https://www.mdpi.com/1420-3049/28/16/6112hyperlipidemiabaobabpolyphenolsmolecular dockingdynamic simulation |
| spellingShingle | Alaa Alnoor Alameen Monerah R. Alothman Mona S. Al Wahibi Ejlal Mohamed Abdullah Rehab Ali Mohnad Abdalla Sndos Z. A. Fattiny Rasha Elsayim Potential Effect of Baobab’s Polyphenols as Antihyperlipidemic Agents: In Silico Study Molecules hyperlipidemia baobab polyphenols molecular docking dynamic simulation |
| title | Potential Effect of Baobab’s Polyphenols as Antihyperlipidemic Agents: In Silico Study |
| title_full | Potential Effect of Baobab’s Polyphenols as Antihyperlipidemic Agents: In Silico Study |
| title_fullStr | Potential Effect of Baobab’s Polyphenols as Antihyperlipidemic Agents: In Silico Study |
| title_full_unstemmed | Potential Effect of Baobab’s Polyphenols as Antihyperlipidemic Agents: In Silico Study |
| title_short | Potential Effect of Baobab’s Polyphenols as Antihyperlipidemic Agents: In Silico Study |
| title_sort | potential effect of baobab s polyphenols as antihyperlipidemic agents in silico study |
| topic | hyperlipidemia baobab polyphenols molecular docking dynamic simulation |
| url | https://www.mdpi.com/1420-3049/28/16/6112 |
| work_keys_str_mv | AT alaaalnooralameen potentialeffectofbaobabspolyphenolsasantihyperlipidemicagentsinsilicostudy AT monerahralothman potentialeffectofbaobabspolyphenolsasantihyperlipidemicagentsinsilicostudy AT monasalwahibi potentialeffectofbaobabspolyphenolsasantihyperlipidemicagentsinsilicostudy AT ejlalmohamedabdullah potentialeffectofbaobabspolyphenolsasantihyperlipidemicagentsinsilicostudy AT rehabali potentialeffectofbaobabspolyphenolsasantihyperlipidemicagentsinsilicostudy AT mohnadabdalla potentialeffectofbaobabspolyphenolsasantihyperlipidemicagentsinsilicostudy AT sndoszafattiny potentialeffectofbaobabspolyphenolsasantihyperlipidemicagentsinsilicostudy AT rashaelsayim potentialeffectofbaobabspolyphenolsasantihyperlipidemicagentsinsilicostudy |