Publication: MOLECULAR DYNAMICS SIMULATION OF HYPERPHOSPHORYLATED TAU PROTEIN WITH DEOXYCORTICOSTERONE ACETATE, NITRAZEPAM, TESTOSTERONE CYPIONATE IN ALZHEIMER’S DISEASE
| dc.contributor.author | NISHALINI KURUP GOPALAKRISHNAN | |
| dc.date.accessioned | 2024-03-08T07:10:47Z | |
| dc.date.available | 2024-03-08T07:10:47Z | |
| dc.date.issued | 2023 | |
| dc.description.abstract | Alzheimer’s Disease (AD) is a fatal neurodegenerative disorder marked by cognitive decline. Current treatment offers limited relief but do not later the progression of the disease. This study employs Molecular Dynamics (MD) simulation to investigate drug repurposing for hyperphosphorylated tau (HP Tau) protein, an important factor in AD as it damages neurons, produces tangles, and spreads resulting in cognitive decline. The binding affinities and interactions of another three top ranked repurposed drugs : Deoxycorticosterone Acetate (DOCA), Nitrazepam (NTZ) and Testosterone Cypionate (TPCC) that was selected in previous docking studies among 7 other repurposed drugs were evaluated based on their interactions to the protein HP Tau using MD simulations like thermodynamic properties and structural properties like Root Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF), Radius of Gyration (RoG) and Hydrogen Bond (HB) analysis. The simulations demonstrated sustained drug-protein interactions, suggesting their potential to inhibit HP Tau aggregation. DOCA provided moderate stability with a large number of structural interactions, NTZ has multiple binding sites due to its increased hydrogen bonds, which are consistent with its modulatory effects on cognitive function and the hypothalamic-pituitary-adrenal axis associated with AD. This study emphasises drug repurposing, facilitated by MD simulations, as a cost-effective strategy for identifying new AD treatments. By targeting HP Tau, these drugs offer promising avenues for halting the progression of AD, offering hope in the fight against this incurable disease. Keywords: Alzheimer’s Disease, Ligands, Molecular Docking, Molecular Dynamics Simulation, Drug repurposing, Root Mean Square Deviation, Hydrogen Bonding, Radius of Gyration, Root Mean Square Fluctuation | |
| dc.identifier.uri | https://hdl.handle.net/20.500.14377/36064 | |
| dc.language.iso | en | |
| dc.publisher | International Medical University | |
| dc.subject | Alzheimer Disease | |
| dc.subject | Ligands | |
| dc.subject | Molecular Docking Simulation | |
| dc.subject | Molecular Dynamics Simulation | |
| dc.subject | Drug Repositioning | |
| dc.subject | Hydrogen Bonding | |
| dc.title | MOLECULAR DYNAMICS SIMULATION OF HYPERPHOSPHORYLATED TAU PROTEIN WITH DEOXYCORTICOSTERONE ACETATE, NITRAZEPAM, TESTOSTERONE CYPIONATE IN ALZHEIMER’S DISEASE | |
| dc.type | Thesis | |
| dspace.entity.type | Publication | |
| oairecerif.author.affiliation | #PLACEHOLDER_PARENT_METADATA_VALUE# |