Electronic Theses and Dissertation

Depresi merupakan gangguan mental yang ditandai dengan penurunan suasana hati, gangguan konsentrasi, dan berkurangnya rasa bahagia, yang diperkirakan mencapai sekitar 850.000 kasus setiap tahunnya. keterbatasan obat antidepresan sintetis dan efek samping yang ditimbulkannya mendorong eksplorasi bahan alam sebagai alternatif, salah satunya minyak atsiri serai wangi (cymbopogon nardus l.) yang diketahui berpotensi sebagai antidepresan alami. penelitian ini bertujuan mengidentifikasi senyawa aktif minyak serai wangi dan mengevaluasi potensinya sebagai kandidat antidepresan melalui pendekatan in silico yang meliputi analisis gc-ms, network pharmacology, molecular docking, dan molecular dynamics simulation (mds). analisis gc-ms mengidentifikasi 22 senyawa aktif dalam minyak serai wangi, dengan komponen dominan yaitu 6-octenal, 3,7-dimethyl-, (r)- (30,63%), geraniol (19,66%), dan 6-octen-1-ol, 3,7-dimethyl-, (r)- (12,02%). analisis network pharmacology menghasilkan 626 common target antara senyawa aktif serai wangi dan protein terkait depresi. berdasarkan analisis ppi dan go/kegg, protein maob pada jalur dopaminergic synapse dipilih sebagai target utama. hasil molecular docking menunjukkan dua senyawa berpotensi kuat, yaitu eugenol (-7,2 kcal/mol) dan 2-((2s,4ar)-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl)propan-2-ol (-8,6 kcal/mol), dengan nilai mendekati kontrol moclobemide (-8,9 kcal/mol). eugenol memperlihatkan kesamaan lima residu asam amino dengan ligan kontrol. hasil mds selama 50 ns menunjukkan kedua senyawa memiliki stabilitas kompleks protein-ligan yang baik berdasarkan nilai rmsd, rmsf, ikatan hidrogen, dan binding free energy. hasil penelitian menunjukkan bahwa eugenol dan 2-((2s,4ar)-4a,8-dimethyl- 1,2,3,4,4a,5,6,7 -octahydronaphthalen-2-yl) propan-2-ol berpotensi dikembangkan sebagai kandidat antidepresan melalui penghambatan protein maob. kata kunci: cymbopogon nardus, antidepresan, in silico, maob, molecular docking

Depression is a mental disorder characterized by persistent low mood, difficulty concentrating, and diminished sense of pleasure, with approximately 850,000 new cases reported annually worldwide. The limitations and side effects of synthetic antidepressant drugs have driven growing interest in natural alternatives, including the essential oil of citronella grass (Cymbopogon nardus L.), which has been reported to possess antidepressant potential. This study aimed to identify the active compounds of citronella grass essential oil and evaluate their potential as antidepressant candidates through an in silico approach comprising GC-MS analysis, network pharmacology, molecular docking, and molecular dynamics simulation (MDS). GC-MS analysis identified 22 active compounds in the essential oil, with the dominant components being 6-Octenal, 3,7-dimethyl-, (R)- (30.63%), Geraniol (19.66%), and 6-Octen-1-ol, 3,7-dimethyl-, (R)- (12.02%). Network pharmacology analysis revealed 626 common targets between the active compounds and depression-related proteins. Based on PPI network and GO/KEGG analyses, MAOB protein within the dopaminergic synapse pathway was selected as the primary target. Molecular docking results indicated two promising compounds: Eugenol (−7.2 kcal/mol) and 2-((2S,4aR)-4a,8-Dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl)propan-2-ol (−8.6 kcal/mol), with binding affinities approaching the control Moclobemide (−8.9 kcal/mol). Eugenol shared five identical amino acid residues with the control ligand. MDS over 50 ns confirmed stable protein-ligand complexes for both compounds based on RMSD, RMSF, hydrogen bond count, and binding free energy analyses. These findings suggest that Eugenol and 2-((2S,4aR)-4a,8-Dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl)propan-2-ol have potential as antidepressant candidates through inhibition of the MAOB protein. Keywords: Cymbopogon nardus, antidepressant, in silico, MAOB, molecular docking