Publication: Discovery Of Multi-Targeting Inhibitors In Parkinson’S Disease Using Molecular Modelling, In Silico Admet Profiling, And Behavioural Analysis Of Zebrafish Larvae
| dc.contributor.author | Yahaya, Sani Najib | |
| dc.date.accessioned | 2026-04-22T06:43:24Z | |
| dc.date.available | 2026-04-22T06:43:24Z | |
| dc.date.issued | 2025-01 | |
| dc.description.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. | |
| dc.identifier.uri | https://erepo.usm.my/handle/123456789/23974 | |
| dc.subject | Parkinson’s disease – Drug discovery | |
| dc.title | Discovery Of Multi-Targeting Inhibitors In Parkinson’S Disease Using Molecular Modelling, In Silico Admet Profiling, And Behavioural Analysis Of Zebrafish Larvae | |
| dc.type | Resource Types::text::thesis::doctoral thesis | |
| dspace.entity.type | Publication | |
| oairecerif.author.affiliation | Universiti Sains Malaysia |