<p>COVID-19 merupakan penyakit yang penularannya <em>human to human</em> yang pertama kali ditemukan di China (Kota Wuhan). Tanaman bidara arab mengandung banyak metabolit sekunder yang bermanfaat, hasil fraksinasi dari buah bidara memiliki aktivitas sebagai antivirus yang signifikan terhadap virus herpes simpleks tipe 1. Tujuan penelitian ini adalah untuk mengetahui afinitas dan interaksi antara senyawa uji <em>Zizyphine</em> dengan reseptor 3CLpro secara <em>in silico</em>. Pada penelitian ini dilakukan identifikasi aktivitas biologis menggunakan PASS <em>prediction</em> dan sifat fisikokimia pada senyawa uji <em>Zizyphine</em> menggunakan <em>webserver</em> Swiss-ADME. Senyawa uji <em>Zizyphine</em> dioptimasi secara geometris menggunakan <em>software</em> Quantum ESPRESSO versi 6.6. Konformasi senyawa uji <em>Zizyphine</em> terbaik dilanjutkan ke tahap simulasi <em>docking</em> terhadap reseptor 3CLpro yang telah dipisahkan dengan ligan alaminya dan telah divalidasi menggunakan <em>software</em> MGL Tools versi 1.5.6 yang telah dilengkapi dengan Autodock Tools versi 4.2. Berdasarkan penelitian yang telah dilakukan dapat disimpulkan bahwa senyawa uji <em>Zizyphine</em> C memiliki afinitas yang lebih baik dibandingkan senyawa <em>Zizyphine</em> A, <em>Zizyphine</em> F, dan <em>Zizyphine</em> I dengan nilai energi bebas ikatan sebesar -9,32 kcal/mol dan konstanta inhibisi 146,89 nM, sehingga senyawa <em>Zizyphine</em> C berpotensi sebagai agen terapi COVID-19 yang bekerja terhadap reseptor 3CLpro. Selanjutnya dari hasil analisis aktivitas biologis, keseluruhan senyawa analog <em>Zizyphine</em> menunjukkan potensi sebagai antivirus. Akan tetapi dari prediksi ADME, senyawa-senyawa tersebut tidak menunjukkan profil yang baik sebagai obat oral.</p><p><strong><em>In Silico</em> Study of <em>Zizyphine</em> Analog Compound Activity of </strong><strong>Christ's Thorn Jujube (<em>Zizyphus spina-christi</em>) as SARS-CoV-2 Antivirus against 3CLpro Receptors. </strong>COVID-19 is a disease with human-to-human transmission that was first discovered in China (Wuhan City). The arabian bidara plant (Christ's Thorn Jujube)<strong> </strong>contains many useful secondary metabolites, fractionated from bidara fruit has significant antivirus activity against herpes simplex virus type 1. The purpose of this study was to determine the affinity and interaction between the <em>Zizyphine</em> test compound and the 3CLpro receptor through in silico. In this study, the identification of biological activity using PASS prediction and physicochemical properties of <em>Zizyphine</em> test compounds using the Swiss-ADME webserver. The <em>Zizyphine</em> test compound was optimized for geometry using Quantum ESPRESSO version 6.6 software. The conformation of the best <em>Zizyphine</em> test compound was continued to the docking simulation stage for the 3CLpro receptor which has been separated from its natural ligand and has been validated using MGL Tools version 1.5.6 with Autodock Tools version 4.2 software. Based on the results, it can be concluded that the test compound <em>Zizyphine</em> C has a better affinity than <em>Zizyphine</em> A, <em>Zizyphine</em> F, and <em>Zizyphine</em> I with a binding free energy value of -9.32 kcal/mol and inhibition constant of 146.89 nM. Therefore, the compound <em>Zizyphine</em> C has potential as a COVID-19 therapeutic agent that acts against the 3CLpro receptor. Furthermore, from the results of the analysis of biological activity, all <em>Zizyphine</em> analog compounds showed potential as antiviruses. However according to ADME predictions, these compounds did not show a good profile as oral drugs.</p>
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