Effect of Phytosterols in Apricot Kernel on Cholesterol: Molecular Docking

Abstract

Objective: To analyse the lipid-lowering effects of apricot kernel Beta-Sitosterol, Campesterol and Stigmasterol interactions with key protein receptors associated with cholesterol metabolism using molecular docking techniques.

Materials and Methods: Molecular Docking analyses were performed using Chimera 1.17.3, AutoDock Vina and Discovery Studio software. Structural information of the target proteins (PDB IDs: 6UOX, 1N7D, etc.) was obtained from the RCSB protein data bank. Ligands were prepared for docking by removing steric hindrance, adding missing hydrogens, assigning partial charges and performing energy minimisation. The binding affinities of phytosterols with target proteins were calculated and visualised.

Results: According to the molecular docking results, the highest binding energies were observed between phytosterols and 6UOX and 1N7D receptors. The binding energies of beta-sitosterol, campesterol and stigmasterol with the 6UOX receptor were -8.7, -9.0 and -9.5 kcal/mol, respectively, while these values for the 1N7D receptor were -9.2, -9.3 and -9.5 kcal/mol, respectively. This analysis emphasised the important hydrogen bonds and hydrophobic interactions between ligands and amino acids of receptors.

Discussion and Conclusion: The obtained findings indicate that both hydrogen bonds and hydrophobic interactions are crucial for the activity of phytosterols as lipid-lowering agents. Stigmasterol exhibited the highest binding affinity, demonstrating its potential to be a more effective agent in lowering LDL cholesterol and thus reducing the risk of cardiovascular disease. These results support the use of phytosterols in dietary interventions aimed at stabilising cholesterol levels and improving overall cardiovascular health. However, further research is required to comprehensively explore therapeutic applications.