Molecular modeling study of the inhibition effect of a group of Alkaloids on AchE enzyme to treat Alzheimer’s disease

Abstract

Objective: Procedure a molecular modeling study on a group of Alkaloids that have an inhibition effect on AchE enzyme in the brain of Alzheimer’ s patient.

Materials and Methods: molecular modeling was done by iGemdock software using the standard and accurate docking. It required downloading the structure of the target enzyme AchE which found in the brain of Alzheimer patient from the Protein Data Bank and then the chemical compound formuls for 101 alkaloids compound were collected from the Pubchem. The formulas were drawn with the Chemdraw program, and the docking process was completed between the target enzyme AchE and the studied compounds.In addition, applied Lapinski and Weber’s rules to the group of studied compounds in order to predict the bioavailability of these compounds. Data for these two rules were collected from the pubchem website.

Results: the results showed that 20 compounds achieved binding energy higher than the standard compound Huperzine A. These results indicate that it can be suggested as AchE inhibitors in treatment plans for Alzheimer’s patient