Electronic Theses and Dissertation

Propionibacterium acnes (cutibacterium acnes) merupakan bakteri gram positif penyebab utama acne vulgaris melalui aktivitas enzim lipase yang memicu respons inflamasi. penggunaan antibiotik yang tidak tepat dalam penanganan infeksi bakteri ini berpotensi menimbulkan resistensi, sehingga diperlukan alternatif agen antibakteri dari bahan alam. tanaman rempah seperti jahe (zingiber officinale), kunyit (curcuma longa), serai (cymbopogon citratus), dan jintan hitam (nigella sativa), diketahui mengandung metabolit sekunder dengan aktivitas antibakteri dan antiinflamasi sebagai alternatif terhadap permasalahan tersebut. kombinasi senyawa bioaktif dari keempat rempah ini diprediksi berpotensi menghasilkan efek farmakologis yang lebih kuat melalui mekanisme multi-target. penelitian ini bertujuan untuk mengidentifikasi senyawa bioaktif campuran rempah yang diprediksi berpotensi sebagai kandidat antibakteri dan imunomodulator melalui pendekatan molecular docking, serta memetakan jalur biologis dan mekanisme kerja molekuler yang terlibat melalui analisis network pharmacology. penelitian ini dilakukan menggunakan metode in silico. hasil penelitian mengidentifikasi 18 senyawa bioaktif dengan nilai probabilitas aktivitas (pa) > 0,4, dengan cis-z-α-bisabolene epoxide dan humulenol-ii sebagai senyawa dengan nilai pa tertinggi. hasil molecular docking menunjukkan bahwa senyawa 1r,3z,9s-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-3-ene, dihydroxanthin, dan isopropyl-7-methyl-4-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene memiliki nilai energi pengikatan terendah, kesamaan residu asam amino tertinggi, serta kesamaan pola interaksi antar ligan-protein. analisis network pharmacology mengidentifikasi 109 protein target dengan 10 protein utama meliputi tnf, src, akt1, il1b, stat3, egfr, hif1a, ptgs2, pparg, dan cxcl8. analisis go dan kegg mengungkapkan keterlibatan protein target pada proses inflamasi, respons imun, serta jalur toll-like receptor signaling pathway yang berperan dalam patogenesis acne. hasil penelitian menunjukkan bahwa senyawa bioaktif campuran rempah diprediksi berpotensi sebagai kandidat antibakteri dan agen imunomodulator. kata kunci: acne vulgaris, antibakteri, campuran rempah, imunomodulator, molecular docking, network pharmacology, propionibacterium acnes

Propionibacterium acnes (Cutibacterium acnes) is a Gram-positive bacterium that is the primary cause of acne vulgaris through the activity of lipase enzymes, which trigger an inflammatory response. Inappropriate use of antibiotics in treating this bacterial infection has the potential to lead to resistance, making it necessary to seek alternative antibacterial agents derived from natural sources. Spices such as ginger (Zingiber officinale), turmeric (Curcuma longa), lemongrass (Cymbopogon citratus), and black cumin (Nigella sativa) are known to contain secondary metabolites with antibacterial and anti-inflammatory activity that offer an alternative solution to this problem. The combination of bioactive compounds from these four spices is predicted to produce stronger pharmacological effects through a multi-target mechanism. This study aims to identify bioactive compounds in the spice mixture that are predicted to have potential as antibacterial and immunomodulatory candidates through a molecular docking approach, as well as to map the biological pathways and molecular mechanisms of action involved through network pharmacology analysis. This study employed in silico methods. The results identified 18 bioactive compounds with an activity probability (Pa) value > 0.4, with cis-Z-α-Bisabolene epoxide and Humulenol-II as the compounds with the highest Pa values. Molecular docking results showed that the compounds 1R,3Z,9S-4,11,11-Trimethyl-8-methylenebicyclo [7.2.0]undec-3-ene, Dihydroxanthin, and Isopropyl-7-methyl-4-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene have the lowest binding energy, the highest amino acid residue similarity, and the highest similarity in ligand-protein interaction patterns. Network pharmacology analysis identified 109 target proteins, with 10 key proteins including TNF, SRC, AKT1, IL1B, STAT3, EGFR, HIF1A, PTGS2, PPARG, and CXCL8. GO and KEGG analyses revealed the involvement of these target proteins in inflammatory processes, immune responses, and the Toll-like receptor signaling pathway, which plays a role in the pathogenesis of acne. The study results indicate that the bioactive compounds in the spice mixture are predicted to have potential as antibacterial candidates and immunomodulatory agents. Keywords: Acne vulgaris, antibacterial, immunomodulator, molecular docking, network pharmacology, Propionibacterium acnes, spice mixture