Molecular docking and molecular dynamics simulation revealed potential compounds in Salvia miltiorrhiza for inhibiting enzymes and receptors in Alzheimer’s disease

Abstract

Alzheimer’s disease is an age-related neurodegenerative disorder that leads to cognitive and functional decline. Potential target proteins for managing Alzheimer’s disease include Acetylcholinesterase (AChE), Butyrylcholinesterase (BuChE), Beta-secretase cleavage enzyme (BACE1) and N-methyl-D-aspartate (NMDA) receptors. In this study, we conducted in silico evaluations of the inhibitory effects of Salvia miltiorrhiza’s compounds on AChE, BuChE, BACE1, and NMDA receptors. The Lipinski's rule of five was employed to compare phytochemicals with drug-like and non-drug-like properties. Based on previous publications, we compiled a list of 30 compounds from S. miltiorrhiza with potential for improving Alzheimer’s disease. Among these 30 compounds, six natural compounds exhibited potential inhibition of all four target proteins. Five of these six compounds, namely Tanshinone I, Tanshinone IIA, Isotanshinone I, Dihydroisotanshinone I, and Dihydroisotanshinone II, possessed drug-like properties, good absorption potential, and the ability to cross the blood-brain barrier. In conclusion, these five compounds show the highest potential as future drug candidates for the treatment of Alzheimer’s disease.