Utilization of computational tools for discovery of reticuline based derivatives as AChES inhibitors to treat Alzheimer’s disease

Abstract

Alzheimer’s disease is the most prevalent disease in elderly population. AChE inhibitors can be employed in order to treat this condition. Several AChE inhibitor molecules are approved by the US FDA for the treatment of Alzheimer’s disease. AChE inhibitors were designed with the aim to search for new potential therapeutic molecules with lesser side effects. The molecular structures were created using ChemBiodraw Ultra, and the software AutoDock Vina 1.5.6 was used to conduct the docking study. Online prediction of log p was made using SwissADME. The maximum binding affinity was shown by JH14 molecule against AChE receptor, among all the designed molecules. The lipophilic properties of the best binding molecules were also determined using LogP values, which reveal LogP in the range of 3.39-3.66 for good absorption and elimination. AChE inhibitors were designed which resulted in new lead molecules with higher binding affinity and better pharmacokinetics profile.