Screening of active ingredients in Kaixin Powder for Alzheimer’s disease based on molecular docking

Abstract Objective Using molecular docking technique, some active ingredients in Kaixin Powder would be sorted based on the three-dimensional structures of key targets of Alzheimer’s disease. Methods The ingredients of Kaixin Powder were obtained by searching relevant literatures. The targets of Alzheimer’s disease were searched from databases like GeneCards, DisGeNET, NCBI, UniProt and KEGG. The core targets of Alzheimer’s disease were obtained by intersection of the above databases. Molecular docking was performed using AutoDock Vina software to explore the affinity and binding modes between candidate ingredients with the core targets. Results The results showed that 112 structures were detected from Kaixin Powder and the ingredients mainly belonged to ginsenosides, polygala saponins, xanthones, oligosaccharide esters and Poria triterpenoids. Eleven targets close to Alzheimer’s disease were summarized from the databases. The combining capacity of active ingredients with APP and MAPT was worse and that with PTGS2, BACE1, ACHE and NMDA was better. Conclusion With the characteristics of multi-component and multi-target, there is a component-target-pathway crosstalk in the anti-AD effect and nervous system protection of Kaixin Powder. Molecular docking technique to mine active ingredients is used to facilitate the discovery of novel anti-AD and lead compounds from Chinese herbal medicines.