Update Artikelilmiah: 52166

NIKE KHOLIZATIN DEVANI

NIM

Judul Artikel

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.

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