Journal of Health and Biomedical Informatics

Introduction: The aim of this study was to evaluate the performance of three nanomotors on 15 transmembrane amyloid-beta precursor proteins by molecular dynamics simulation.

Method: In this study, 15 transmembrane APP (14 mutant forms and one normal) were obtained from National Center for Biotechnology Information (NCBI) and separately modeled in Designer Ascalaph. The synthesized peptides with three-dimensional stable structures were selected to be simulated and then were placed near synthesized nanomotors, hypericin, and retinol using HyperChem. At end of simulation, different parameters such as free energy, intermolecular energy, potential energy, and root mean square displacement (RMSD) were separately obtained for each APP. Finally, the ratio of changes was calculated for each parameter.

Results: The results showed that each nanomotor had different performance on different peptides. Hypericin on peptide 5, retinol on peptide 10, and nanomotors partly on peptide 4 had a great performance. But because each nanomotor influences only special mutant peptide and Alzheimer's disease is caused by different mutations, only one type of nanomotors cannot be used to treat Alzheimer's disease.

Conclusion: According to the investigations performed on the treatment of Alzheimer’s disease, it can be concluded that retinol with three-dimensional structure and dynamic parameters has great performance on transmembrane mutant peptide; therefore, it can be considered as a useful treatment strategy.