Alameen_2023_Molecules_28_

Reference

Title : Potential Effect of Baobab's Polyphenols as Antihyperlipidemic Agents: In Silico Study - Alameen_2023_Molecules_28_
Author(s) : Alameen AA , Alothman MR , Al Wahibi MS , Abdullah EM , Ali R , Abdalla M , Fattiny SZA , Elsayim R
Ref : Molecules , 28 : , 2023
Abstract :

Adansonia digitata 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 (deltaG: from -5.5 kcal/mol to -6.5 kcal/mol). The same polyphenols exhibited a considerable binding affinity to pancreatic lipase (deltaG: 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 (deltaG = -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 A, similarly to simvastatin, and less than 4.8 A for pancreatic lipase. Chlorogenic acid, quercetin, epicatechin, and rutin had negative deltaG binding scores from highest to lowest. The same ligands displayed more negative deltaG 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.

PubMedSearch : Alameen_2023_Molecules_28_
PubMedID: 37630364

Related information

Citations formats

Alameen AA, Alothman MR, Al Wahibi MS, Abdullah EM, Ali R, Abdalla M, Fattiny SZA, Elsayim R (2023)
Potential Effect of Baobab's Polyphenols as Antihyperlipidemic Agents: In Silico Study
Molecules 28 :

Alameen AA, Alothman MR, Al Wahibi MS, Abdullah EM, Ali R, Abdalla M, Fattiny SZA, Elsayim R (2023)
Molecules 28 :