Shabudin, Nordina Syamira Binti Mahamad (2025) Screening For Potential Compounds Using Drug-Repurposing And Virtual Screening Of N-Methyl-S-Aspartate (Nmda) Receptor For Autism Spectrum Disorder (Asd). Masters thesis, Perpustakaan Hamzah Sendut.
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Abstract
In malaysia, studies on autism spectrum disorders (asd) have been limited, primarily focusing on genes such as neuroligin 3 (nlgn3), nlgn4x, neurexin 1 (nrxn1), and sh3. This research aimed to investigate the role of the n-methyl-d- aspartate (nmda) receptor, believed to have a significant effect on asd. The potential compounds and drugs that could restore receptor function in individuals with autism were analyzed using an effective in silico method known as drug repurposing and virtual screening. The trusted server, drug reposer, was employed to identify potential compounds or drugs that bind to the nmda receptor, including alitretinoin, 4-androstenedione, amprenavir, marimastat, and nelfinavir. Virtual screening of these compounds was conducted using autodock vina, autodock, hdock, and cb dock. Molecular dynamics simulations were then performed with all selected compounds to elucidate the binding mechanism. The admet analysis was utilized to evaluate the efficacy and safety of the compounds, which is critical for future studies. Results from the rmsd and rmsf graphs obtained through molecular dynamics simulations indicated that the protein underwent shape changes when interacting with the selected drugs.
| Item Type: | Thesis (Masters) |
|---|---|
| Subjects: | R Medicine > R Medicine (General) > R5-920 Medicine (General) |
| Divisions: | Institut Perubatan & Pergigian Termaju (Advanced Medical & Dental Institute (AMDI)) > Thesis |
| Depositing User: | Mr Hasmizar Mansor |
| Date Deposited: | 05 May 2026 00:55 |
| Last Modified: | 05 May 2026 00:55 |
| URI: | http://eprints.usm.my/id/eprint/64065 |
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