Unveiling Neuroprotective Potential of Spice Plant-Derived Compounds against Alzheimer’s Disease: Insights from Computational Studies

Figure 8

Principal component analysis (PCA). The PCA was performed to analyze the structural conformations of AChE_quercetin, AChE_myricetin, BuChE_alpha amyrin, and BuChE_beta-chlorogenin complexes using a 100 ns simulation runtime trajectory. The analysis was carried out using the scikit-learn library in Python v.3.10. The objective was to examine the variance in structural features observed during the molecular dynamic (MD) simulation, which captures the primary complex motions. In order to depict the progression of time from 1 to 100 ns, a color gradient ranging from red to white to blue was utilized for visualization purposes.