074 | Fadillah et al. Potensi Senyawa Ekstrak Tanaman Seledri Sebagai Inhibitor Analisis Molecular Docking Senyawa Ekstrak Seledri (Apium Graveolens) Untuk Penghambatan Angiotensin-Converting Enzyme 2 Molecular Docking Analysis of Compounds of Celery Extract (Apium Graveolens) For Angiotensin-Converting Enzyme 2 Inhibition Yudha Syahrul Fadillah 1 , Muhammad Fakih Kurniawan 1a , Titi Rohmayanti 1 1 Program Studi Teknologi Pangan dan Gizi, Fakultas Ilmu Pangan Halal, Universitas Djuanda Bogor, Jl. Tol Jagorawi No. 1, Ciawi, Kec. Ciawi, Kab. Bogor, 16720, Indonesia a Korespondensi : Muhammad Fakih Kurniawan, E-mail: fakih.kurniawan@unida.ac.id Diterima: 28 – 09 – 2022, Disetujui: 30 – 04 – 2023 ABSTRACT Covid-19 is caused by the entry of the CoronaVirus 2 virus (SARS CoV2) which can interact with the angiotensin-converting enzyme 2 (ACE2) receptor. The interaction between the virus and these receptors can be disrupted by inhibiting the ACE2 enzyme. The aim of this study was to investigate the potential of celery extract as an ACE2 inhibitor using the Lipinski test and molecular docking based on Gibbs binding free energy (∆G), root mean square deviation (RMSD) and interactions of amino acid residues. Of the 20 compounds in the celery extract, 14 complied with the five Lipinski rules, including 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. The docking results found 14 compounds from celery extract, found six compounds that had potential as ACE2 inhibitors based on Gibbs free energy (∆G), RMSD values, and amino acid residues that contributed to hydrophobic interactions and hydrogen bond formation which were almost better than validation 4 ligands. including limonene, apigenin, cis-carveol, P-mentha-trans-2,8- dien-1-ol, α-ionone, and P-mentha-2,8-dien-1-ol. The best compound in celery extract as an ACE2 inhibitor is limonene. In general, celery extract compounds can inhibit the interaction between ACE2 and SARS CoV2. Keywords : ACE2, celery, COVID-19, in silico, molecular docking ABSTRAK 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. Kata kunci: ACE2, COVID-19, in silico, penambatan molekul, seledri. Fadillah, Y. S., Kurniawan, M. F., & Rohmayanti, T. (2023). Analisis Molecular Docking Senyawa Ekstrak Tanaman Seledri (Apium Graveolens) Untuk Penghambatan Angiotensin-Converting Enzyme 2. Jurnal Agroindustri Halal, 9(1), 74 – 81.