Structure-based drug discovery of ApoE4 inhibitors from the plant compounds

Apolipoprotein E4 (ApoE4) is a potential target for developing new therapeutics for Alzheimer’s disease (AD). Till now there is no drug available to inhibit this protein and cholinesterase inhibitor was given for almost all the AD patients. In this study, we have approached to identify the potential ApoE4 inhibitor from the plant compounds. Rigid docking study was performed for 18 plant compounds and 11 cholinesterase inhibitors. Based on the docking score, binding energy and number of hydrogen bonding curcumin posses the best scoring function. For further validation induce fit docking was performed and it also shows that curcumin binds to the same binding pocket of ApoE4 protein. Biological activity prediction reveals that curcumin has a potential therapeutic activity against AD. Pharmacokinetic properties of this compound are under the acceptable range. From the results we concluded that the plant compound curcumin could be a potential inhibitor of ApoE4 and it can control the AD.