Electronic Theses and Dissertation

Staphylococcus aureus merupakan bakteri patogen penyebab berbagai infeksi yang
semakin sulit ditangani akibat meningkatnya resistensi antibiotik. Pengembangan
antibakteri berbasis bahan alam menjadi alternatif yang menjanjikan karena memiliki
mekanisme kerja multi-target. Campuran rempah jahe, kunyit, serai, dan jintan hitam
diketahui mengandung senyawa bioaktif berpotensi sebagai antibakteri, namun
mekanisme molekulernya masih belum banyak dieksplorasi. Penelitian ini bertujuan
mengidentifikasi senyawa bioaktif campuran rempah serta mengevaluasi potensinya
sebagai kandidat antibakteri dan imunomodulator menggunakan pendekatan in silico.
Penelitian dilakukan melalui skrining aktivitas antibakteri menggunakan Way2Drug
PASS, analisis molecular docking terhadap protein PBP1, serta network
pharmacology. Hasil penelitian menunjukkan bahwa dari 18 senyawa bioaktif yang
dianalisis, seluruhnya memiliki nilai Probability active (Pa) > 0,4, dengan HumulenolII dan (6R,7R)-Bisabolone sebagai senyawa bernilai Pa tertinggi pada tahap skrining
aktivitas antibakteri. Analisis molecular docking mengidentifikasi 6 senyawa dengan
nilai binding affinity terendah terhadap protein PBP1. Di antara keenamnya,
dihydroxanthin menunjukkan potensi antibakteri tertinggi berdasarkan nilai binding
affinity paling rendah, kesamaan residu asam amino tertinggi dan pola interaksi liganprotein. Analisis network pharmacology menunjukkan 6 senyawa tersebut juga
berpotensi sebagai imunomodulator melalui aktivasi sel imun, modulasi mediator
inflamasi, serta pengaturan respons imun bawaan dan adaptif. Hasil penelitian ini
menunjukkan bahwa campuran rempah tersebut berpotensi dikembangkan sebagai
kandidat antibakteri berbasis bahan alam sekaligus memiliki aktivitas
imunomodulator. Kata kunci: Antibakteri, Staphylococcus aureus, molecular docking, network
pharmacology, campuran rempah, imunomodulator.

Staphylococcus aureus is a pathogenic bacterium that causes various infections, which are becoming increasingly difficult to treat due to rising antibiotic resistance. The development of natural-product-based antibacterial agents is a promising alternative because they have a multi-target mechanism of action. A blend of ginger, turmeric, lemongrass, and black cumin is known to contain bioactive compounds with potential antibacterial properties; however, their molecular mechanisms have not yet been extensively explored. This study aims to identify the bioactive compounds in the spice mixture and evaluate their potential as antibacterial and immunomodulatory candidates using an in silico approach. The research was conducted through antibacterial activity screening using Way2Drug PASS, molecular docking analysis against the PBP1 protein, and network pharmacology. The results showed that of the 18 bioactive compounds analyzed, all had a Probability of Activity (Pa) value >0.4, with Humulenol-II and (6R,7R)-Bisabolone exhibiting the highest Pa values during the antibacterial activity screening stage. Molecular docking analysis identified six compounds with the lowest binding affinity values for the PBP1 protein. Among these six, dihydroxanthin demonstrated the highest antibacterial potential based on the lowest binding affinity value, the highest amino acid residue similarity, and the ligand-protein interaction pattern. Network pharmacology analysis indicated that these six compounds also have potential as immunomodulators through the activation of immune cells, modulation of inflammatory mediators, and regulation of innate and adaptive immune responses. The results of this study suggest that this spice mixture has the potential to be developed as a natural-based antibacterial candidate while also exhibiting immunomodulatory activity. Keywords: antibacterial, Staphylococcus aureus, molecular docking, network pharmacology, spice blend, immunomodulator.