SIVA YUSTINA FEBRIANTI, - (2025) ANALISIS POTENSI SENYAWA BAHAN ALAM TERHADAP RESEPTOR HISTAMIN H3 (H3R) SEBAGAI TERAPI AUTISM SPECTRUM DISORDER (ASD) DENGAN METODE IN SILICO. Skripsi thesis, Sekolah Tinggi Farmasi Indonesia.
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Abstract
Autism Spectrum Disorder (ASD) merupakan gangguan perkembangan saraf yang ditandai dengan kesulitan interaksi sosial dan perilaku berulang. Patogenesis ASD melibatkan stres oksidatif, disfungsi neuroimun, serta ketidakseimbangan neurotransmitter, sementara prevalensinya terus meningkat secara global dan nasional. Hingga kini, belum tersedia terapi yang secara spesifik menargetkan gejala inti ASD. Reseptor Histamin H3 (H3R) menjadi salah satu target terapeutik potensial karena perannya dalam regulasi pelepasan neurotransmitter dan inflamasi saraf. Penelitian ini bertujuan untuk mengetahui potensi senyawa bahan alam sebagai kandidat terapi ASD melalui pendekatan in silico terhadap H3R. Metode molecular docking digunakan untuk menilai afinitas dan jenis interaksi liganprotein dengan bantuan perangkat lunak PLANTS, YASARA, MarvinSketch, dan Ligplot. Validasi metode melalui re-docking menghasilkan nilai RMSD sebesar 1,3232 Å, menunjukkan metode yang valid. Hasil penelitian menunjukkan dari sepuluh senyawa yang diuji, oleocanthal memiliki skor docking terendah (-112,884 kcal/mol), diikuti oleh kurkumin dan piperin. Ketiga senyawa ini membentuk ikatan hidrogen dan hidrofobik dengan reseptor H3R (PDB: 7F61), menunjukkan afinitas ikatan yang kuat meskipun tidak seluruhnya menyerupai residu aktif ref_ligan. Temuan ini mengindikasikan bahwa ketiga senyawa bahan alam tersebut memiliki potensi sebagai inhibitor H3R untuk pengembangan terapi ASD selanjutnya. ------ Autism Spectrum Disorder (ASD) is a neurodevelopmental disorder characterized by difficulty with social interaction and repetitive behavior. The pathogenesis of ASD involves oxidative stress, neuroimmune dysfunction, as well as neurotransmitter imbalances, while its prevalence continues to increase globally and nationally. Until now, there is no therapy that specifically targets the core symptoms of ASD. Histamine H3 Receptor (H3R) is one of the potential therapeutic targets due to its role in the regulation of neurotransmitter release and nerve inflammation. This study aims to determine the potential of natural compounds as candidates for ASD therapy through an in silico approach to H3R. The molecular docking method was used to assess the affinity and type of ligand-protein interaction with the help of PLANTS, YASARA, MarvinSketch, and Ligplot software. Method validation via re-docking yields an RMSD value of 1.3232 Å, indicating a valid method. The results showed that of the ten compounds tested, oleocanthal had the lowest docking score (-112,884 kcal/mol), followed by curcumin and piperine. These three compounds form hydrogen and hydrophobic bonds with H3R receptors (GDP: 7F61), exhibiting strong bond affinity although they do not entirely resemble ref_ligan active residues. These findings indicate that the three natural compounds have the potential as H3R inhibitors for the development of further ASD therapies.
| Item Type: | Thesis (Skripsi) |
|---|---|
| Uncontrolled Keywords: | Autism Spectrum Disorder, H3R, in silico, molecular docking, senyawa bahan alam. --------- Autism Spectrum Disorder, H3R, in silico, molecular docking, natural material compounds. |
| Subjects: | R Medicine > R Medicine (General) R Medicine > RM Therapeutics. Pharmacology |
| Divisions: | Program Studi S1 Farmasi |
| Depositing User: | pustakawan - - |
| Date Deposited: | 10 Sep 2025 04:19 |
| Last Modified: | 10 Sep 2025 04:19 |
| URI: | http://repository.stfi.ac.id/id/eprint/2790 |
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