Yahaya, Sani Najib (2025) Discovery Of Multi-Targeting Inhibitors In Parkinson’S Disease Using Molecular Modelling, In Silico Admet Profiling, And Behavioural Analysis Of Zebrafish Larvae. PhD thesis, Perpustakaan Hamzah Sendut.
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Abstract
Parkinson's disease (pd) is a neurodegenerative disorder that usually leads to physical disability. This research aims to identify inhibitors targeting multi-target proteins involved in the progression of pd. Ligand-based pharmacophore models (lbp) were developed and validated using α-synuclein (α-syn) protein and prolyl oligopeptidase (pop) enzyme inhibitors. Lbp model-3 for α-syn and model-2 for pop inhibitors were selected based on the gunner henry score and enrichment factor techniques. These models were employed for the screening of potential pd inhibitors. The α-syn model-3 has pharmacophoric properties consisting of 4 hydrogen bond acceptors, 5 hydrogen bond donors and 1 aromatic ring and is used to screen the maybridge, ibs, and arsinex databases, which in total have 254,870 compounds. The pop model-2, on the other hand, features 1 hydrophobic group, 1 positive ionized group, and 2 aromatic rings and is used to screen the ibs database, which consists of 69,543 compounds. Model-3 and model-2, respectively, managed to identify 281 and 177 compounds through the virtual screenings.
| Item Type: | Thesis (PhD) |
|---|---|
| Subjects: | R Medicine > RM Therapeutics. Pharmacology > RM300-666 Drugs and their actions |
| Divisions: | Pusat Penyelidikan Dadah dan Ubat-ubatan (Centre for Drug Research) > Thesis |
| Depositing User: | Mr Hasmizar Mansor |
| Date Deposited: | 22 Apr 2026 06:34 |
| Last Modified: | 22 Apr 2026 06:34 |
| URI: | http://eprints.usm.my/id/eprint/63953 |
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