Virtual Screening Senyawa Aktif Kakao (Theobroma cacao L.) Terhadap Target Matrix Metalloproteinases (MMP-1 dan MMP-3)

William Yustian, Marvel Reuben Suwitono, Titin Sulastri

Sari


Penuaan (aging) kulit ditandai oleh degradasi kolagen dan elastin yang dipicu oleh aktivitas berlebihan Matrix Metalloproteinases (MMPs), terutama MMP-1 dan MMP-3. Penelitian ini bertujuan mengidentifikasi senyawa bioaktif kakao (Theobroma cacao L.) sebagai kandidat inhibitor MMP melalui pendekatan Virtual Screening. Sebanyak 30 senyawa aktif dipilih dari database USDA Dr. Duke’s dan PubChem, kemudian diproses menggunakan PyRx dengan AutoDock Vina untuk simulasi docking terhadap reseptor MMP-1 (3SHI) dan MMP 3 (1BIW). Batimastat digunakan sebagai kontrol positif. Hasil docking menunjukkan bahwa beberapa flavonoid kakao memiliki nilai binding affinity yang lebih tinggi dibandingkan batimastat. Isovitexin menampilkan nilai binding affinity tertinggi, yaitu -9,4 kcal/mol terhadap MMP-1 dan -10,4 kcal/mol terhadap MMP-3. Senyawa lain seperti Apigenin-7-O Glucoside, Chrysoeriol-7-O-Glucoside, Luteolin, dan Leucocyanidin juga menunjukkan interaksi kuat melalui ikatan hidrogen, Pi-Pi, dan kontak hidrofobik. Analisis interaksi mengungkap kombinasi jangkar polar dan hidrofobik yang menjaga stabilitas kompleks, meskipun beberapa orientasi ligand masih kurang ideal. Temuan ini menunjukkan bahwa flavonoid kakao berpotensi menjadi sumber kandidat inhibitor MMP untuk aplikasi anti aging berbasis virtual screening.

Kata Kunci


Virtual Screening; Molecular Docking; Kakao (Theobroma cacao L.); Matrix Metalloproteinases (MMPs).

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DOI: https://doi.org/10.33024/jaf.v11i1.25293

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