Potensi Senyawa Ekstrak Tanaman Seledri (Apium graveolens) Sebagai Inhibitor Angiotensin-Converting Enzyme 2 Secara In Silico
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Abstract
Covid-19 disebabkan oleh masuknya virus CoronaVirus 2 (SARS CoV2) yang dapat berinteraksi dengan reseptor angiotensin-converting enzyme 2 (ACE2). Interaksi virus dan reseptor ini dapat diganggu dengan menghambat enzim ACE2. Tujuan dari penelitian ini adalah untuk menyelidiki potensi ekstrak seledri sebagai penghambat ACE2 menggunakan uji Lipinski dan molekular docking berdasarkan Gibbs binding free energy (∆G), root mean square deviation (RMSD) dan interaksi residu asam amino. Dari 20 senyawa dalam ekstrak seledri, 14 senyawa memenuhi lima aturan Lipinski, termasuk α-ionone, apigenin, caryophyllene, β-selenium, nerol, cis-carveol, linalool, cis-dihydrocarvone, P-mentha-2, 8-dien -1-ol, P -mentha-trans-2,8-dien-1-ol, limonene, β-cymene, β-mycene, trans-caryophyllene. Hasil docking ditemukan 14 senyawa dari ekstrak seledri, ditemukan enam senyawa yang berpotensi sebagai penghambat ACE2 berdasarkan energi bebas Gibbs (∆G), nilai RMSD, dan residu asam amino yang berkontribusi terhadap interaksi hidrofobik dan pembentukan ikatan hydrogen yang hampir lebih baik daripada ligan validasi 4 termasuk limonene, apigenin, cis-carveol, P-mentha-trans-2,8-dien-1-ol, α-ionone, dan P-mentha-2,8-dien-1-ol. Senyawa terbaik dalam ekstrak seledri sebagai penghambat ACE2 adalah limonene. Secara umum, senyawa ekstrak seledri dapat menghambat interaksi antara ACE2 dan SARS CoV2.
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