Artikel Ilmiah : I1C022080 a.n. NIKE KHOLIZATIN DEVANI
| NIM | I1C022080 |
|---|---|
| Namamhs | NIKE KHOLIZATIN DEVANI |
| Judul Artikel | POTENSI SENYAWA BIOAKTIF DAUN KUMIS KUCING (Orthosiphon stamineus) SEBAGAI INHIBITOR PROTEIN ADHESIN FIMH UROPATHOGENIC ESCHERICHIA COLI (UPEC) SECARA IN SILICO |
| Abstrak (Bhs. Indonesia) | Infeksi saluran kemih (ISK) merupakan penyakit infeksi yang banyak disebabkan oleh Uropathogenic Escherichia coli (UPEC). Proses adhesi bakteri yang dimediasi oleh protein adhesin FimH berperan penting pada tahap awal infeksi sehingga menjadi target potensial dalam strategi anti-virulensi. Daun kumis kucing (Orthosiphon stamineus) diketahui memiliki aktivitas antiadhesi terhadap UPEC. Namun mekanisme interaksi molekuler senyawa bioaktifnya dengan protein FimH belum banyak dikaji. Penelitian ini bertujuan untuk mengevaluasi potensi senyawa bioaktif daun kumis kucing sebagai inhibitor FimH secara in silico. Sebanyak 104 senyawa diseleksi berdasarkan aturan Lipinski dan prediksi ADMET, kemudian dilakukan molecular docking terhadap protein FimH (PDB ID: 4X5P). Senyawa terbaik selanjutnya dianalisis menggunakan simulasi molecular dynamics selama 50 ns. Hasil penelitian menunjukkan bahwa asam maslinat memiliki nilai binding affinity terbaik sebesar −7,6 kcal/mol serta membentuk kompleks yang stabil dengan nilai RMSD rata-rata 1,384 Å dan RMSF < 2,5 Å. Hasil ini menunjukkan bahwa asam maslinat berpotensi sebagai kandidat inhibitor FimH dalam strategi anti-virulensi terhadap UPEC. |
| Abtrak (Bhs. Inggris) | Urinary tract infection (UTI) is a common infectious disease primarily caused by Uropathogenic Escherichia coli (UPEC). The adhesion process mediated by the FimH adhesin protein plays a crucial role in the early stage of infection, making it a potential target for anti-virulence therapy. Orthosiphon stamineus leaves are known to exhibit anti-adhesive activity against UPEC. However, the molecular interaction of its bioactive compounds with FimH remains unclear. This study aimed to evaluate the potential of bioactive compounds from Orthosiphon stamineus leaves as FimH inhibitors using an in silico approach. A total of 104 compounds were screened based on Lipinski’s rule and ADMET prediction, followed by molecular docking against FimH (PDB ID: 4X5P). The best compound was further analyzed using molecular dynamics simulation for 50 ns. The results showed that maslinic acid exhibited the best binding affinity (−7.6 kcal/mol) and formed a stable complex with an average RMSD of 1.384 Å and RMSF values below 2.5 Å. These findings indicate that maslinic acid has potential as a candidate FimH inhibitor, supporting its development as an anti-virulence agent against UPEC. |
| Kata kunci | FimH, molecular docking, molecular dynamics, Orthosiphon stamineus, UPEC |
| Pembimbing 1 | Dr. apt. Eka Prasasti Nur Rachmani, M.Sc. |
| Pembimbing 2 | apt. Nahrul Hasan, M.Si. |
| Pembimbing 3 | |
| Tahun | 2026 |
| Jumlah Halaman | 12 |
| Tgl. Entri | 2026-04-14 14:30:57.572887 |