Publication: MOLECULAR DYNAMICS SIMULATION OF ORIENTIN ON BETA-AMYLOID BIOSYNTHESIS ENZYME-BACE1
| dc.contributor.author | IRENE HUONG YEU XIN | |
| dc.date.accessioned | 2023-10-06T15:32:03Z | |
| dc.date.available | 2023-10-06T15:32:03Z | |
| dc.date.issued | 2023 | |
| dc.description.abstract | Alzheimer’s disease is a neurodegenerative disease that encounters more than half of the elderly population worldwide. The existing Alzheimer’s disease drugs are associated with limitations that warrant the discovery of novel drugs. Previous studies suggested orientin could be the potential Alzheimer’s disease therapeutic agent due to its neuroprotective, antioxidant, and anti- inflammatory properties. In this study, molecular dynamics simulations were performed to study and compare the binding patterns of orientin and the control ligand, MY9. AmberTools22 was used to perform molecular dynamics simulations. The 3D structure of BACE1 was retrieved from Protein Data Bank. Two stages of minimization were performed to remove the steric hindrance of the starting structure. The simulation started with heating up to 300 K, followed by the equilibration stage, and finally data collection for 50 ns. Thermodynamic properties were monitored throughout the simulation time and structural analysis was performed to analyse the conformation changes of the simulation systems. As the result, all simulation systems are stable throughout the simulation time and the result of the structural analysis indicates that the complex is stable as no significant deviation is detected in the analysis output. The binding interaction of orientin to BACE1 stabilised by hydrogen bond interaction is favourable, although it is weaker compared to MY9 and the compactness is similar to the BACE1-MY9 complex, indicating favourable binding interaction. Lastly, orientin binding also induces lesser conformation changes to BACE1 due to higher solvent accessibility. In accordance with the comparative analysis, it can be concluded that orientin has better therapeutic potential compared to MY9 which depicted the significance of orientin as a novel therapeutic approach in molecular dynamics treatment. Keywords: Alzheimer’s disease, orientin, BACE1, beta-amyloid biosynthesis, molecular dynamics simulation | en_US |
| dc.identifier.uri | https://hdl.handle.net/20.500.14377/32204 | |
| dc.language.iso | en | en_US |
| dc.publisher | International Medical University | en_US |
| dc.subject | Alzheimer Disease | en_US |
| dc.subject | Molecular Dynamics Simulation | en_US |
| dc.subject | Aged | en_US |
| dc.subject | Neurodegenerative Diseases | en_US |
| dc.subject | Neurofibrillary Tangles | en_US |
| dc.title | MOLECULAR DYNAMICS SIMULATION OF ORIENTIN ON BETA-AMYLOID BIOSYNTHESIS ENZYME-BACE1 | en_US |
| dc.type | Thesis | |
| dspace.entity.type | Publication |