An Investigation into the Anti-Aggregation Potential of Swietenia macrophylla Triterpenoid on Bovine Serum Albumin: Docking and RMSF

Protein aggregation, caused by environmental factors, can lead to neurodegenerative diseases. Hydrophobic compounds like latrepirdine are used in medical treatments like anti-Parkinson’s and Huntington’s diseases. Swietenia macrophylla contains abundant hydrophobic compounds from the triterpenoid group, but their anti-aggregation potential has not been reported. This study investigates the hydrophobic interactions and anti-aggregation potential of triterpenoid compounds, including swietenine, swietenolide, khayasin T, beta-sitosterol, and stigmasterol, against bovine serum albumin (BSA). Latrepirdine is employed as the control compound. In silico methods, molecular docking and molecular dynamics showed potential in clusters 1 and 2, with swietenine having a more stable RMSF value than latrepirdine. The study found four clusters with all ligands, with cluster 1 being the earliest protein opening area. Mahogany seed triterpenoid compounds have potential in cluster 1 (51-67%), while cluster 2 has 37-46%. In cluster 2, they have an advantage over latrepirdine (2%). Stigmasterol and beta-sitosterol are spread across the clusters. The swietenine compound has a more stable RMSF value than latrepirdine. This suggests that mahogany seed triterpenoid compounds have potential as anti-aggregation agents.