Studi In Silico dan Prediksi Farmakokinetik Senyawa Dibenzalaseton pada Reseptor ERK-1 sebagai Kandidat Antiinflamasi pada Aterosklerosis
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antiinflamasi,
dibenzalaseton,
molecular docking,
ADME
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Abstract
Aterosklerosis adalah masalah kesehatan global utama yang menjadi penyumbang penyebab terbesar dari penyakit kardiovaskular yang disebabkan oleh peradangan kronis pada dinding arteri. Dibenzalaseton (DBA) merupakan senyawa analog kurkumin yang mempunyai aktivitas potensial terhadap inflamasi kronis. Penelitian ini bertujuan untuk mengetahui potensi DBA sebagai penghambat inflamasi aterosklerosis pada reseptor ERK-1 dan mengetahui profil farmakokinetik dari senyawa DBA. Senyawa DBA didapatkan melalui PubChem dan dilakukan proses penambatan senyawa DBA pada struktur ERK-1 manusia (PDB ID: 4QTB) dengan menggunakan 3 tools docking yang berbeda yaitu Autodock, DockThor, dan Autodock Vina. Hasil studi secara in silico didapatkan energi ikatan masing-masing sebesar -7,97, -8,181, dan -9,6 kkal/mol dengan pengikatan hidrofobik ke ERK-1 melalui ARG84 di AutoDock , VAL 56, ARG84 di DockThor, dan VAL56, ALA69, LEU173 di AutoDock Vina. Prediksi sifat farmakokinetik dilakukan dengan web SWISS ADME yang menghasilkan bahwa senyawa DBA memiliki bioavailabilitas baik dengan penyerapan GI tinggi. Dengan demikian, hasil keseluruhan menunjukkan bahwa energi pengikatan dan interaksi residu tepat menggarisbawahi konformasi pengikatan DBA yang kuat dan menguntungkan, hal ini penting sebagai potensi terhadap kemanjuran terapeutik senyawa tersebut.
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