STUDI IN SILICO SENYAWA KURKUMIN, PIPERIN, DAN MANGOSTIN SEBAGAI KANDIDAT ANTIBAKTERI PADA UNGGAS

SOFY FIRJATULLAH, - (2025) STUDI IN SILICO SENYAWA KURKUMIN, PIPERIN, DAN MANGOSTIN SEBAGAI KANDIDAT ANTIBAKTERI PADA UNGGAS. Skripsi thesis, Sekolah Tinggi Farmasi Indonesia.

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Abstract

Penggunaan Antibiotic Growth Promoter (AGP) dalam industri peternakan ayam telah memicu kekhawatiran terhadap resiko resistensi antimikroba. Oleh karena itu, diperlukan alternatif antimikorba yang lebih aman dan efektif. Penelitian ini bertujuan untuk mengevaluasi potensi kurkumin, piperin, dan mangostin sebagai kandidat senyawa pengganti AGP melalui pendekatan in silico. Proses yang dilakukan meliputi penambatan molekuler terhadap enzim target LpxC, dilanjutkan dengan simulasi dinamika molekuler selama 100 ns, serta analisis interaksi ikatan hidrogen dan estimasi energi ikatan menggunakan metode MM-GBSA. Hasil penambatan molekul menunjukkan bahwa ketiga senyawa mampu berinteraksi dengan kuat pada situs aktif enzim target. Selama simulasi, ketiga ligan tetap stabil di dalam kantung pengikatan tanpa mengalami perpindahan posisi yang berarti. Parameter analisis seperti RMSD, RMSF, dan jumlah ikatan hidrogen mendukung bahwa kompleks enzim-ligan yang terbentuk cukup stabil, dan berpotensi sebagai agen antimikroba alami. Berdasarkan hasil perhitungan energi bebas ikatan ligan asli 2CW memiliki nilai energi -45,61 kcal/mol, sedangkan ligan uji mangostin, kurkumin, piperin masing-masing -46,66 kcal/mol, -31,73 kcal/mol dan -23,17 kcal/mol. Hal ini menunjukkan bahwa mangostin merupakan senyawa uji dengan afinitas pengikat terbaik. Temuan ini memberikan dasar ilmiah bahwa kurkumin, piperin, dan mangostin dapat dijadikan kandidat awal sebagai pengganti AGP pada ayam, serta dapat diarahkan penelitian lanjutan secara eksperimental. ----- The use of Antibiotic Growth Promoters (AGPs) in the poultry industry has raised concerns regarding the risk of antimicrobial resistance. Therefore, safer and more effective natural alternatives are urgently needed. This study aims to evaluate the potential of curcumin, piperin, and mangostin as candidate compounds to replace AGPs through an in silico approach. The methods employed include molecular docking against the target enzyme LpxC, followed by molecular dynamics (MD) simulation for 100 ns, as well as hydrogen bond interaction analysis and binding energy estimation using the MM-GBSA method. Docking results showed that all three compounds could interact strongly at the active site of the target enzyme. During the simulation, the ligands remained stable within the binding pocket without significant positional displacement. Analytical parameters such as RMSD, RMSF, and hydrogen bond count indicated that the enzyme-ligand complexes were stable and potentially effective as natural antimicrobial agents. Based on binding free energy calculations, the native ligand 2CW has a binding energy of -45,61 kcal/mol, while the test ligands mangostin, curcumin, and piperine have binding energies of -46,66 kcal/mol, -31,73 kcal/mol, and -23,17 kcal/mol. These findings provide a scientific basis suggesting that curcumin, piperine, and mangostin may serve as initial candidates for AGP alternatives in chickens, warranting further experimental investigation.

Item Type:	Thesis (Skripsi)
Uncontrolled Keywords:	AGP, ayam, kurkumin, piperin, mangostin, in silico, LpxC. ---- AGPs, chicken, curcumin, piperine, mangostin, in silico, LpxC.
Subjects:	Q Science > Q Science (General) Q Science > QD Chemistry Q Science > QR Microbiology
Divisions:	Program Studi S1 Farmasi
Depositing User:	pustakawan - -
Date Deposited:	29 Aug 2025 03:56
Last Modified:	29 Aug 2025 03:56
URI:	http://repository.stfi.ac.id/id/eprint/2716

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