Identifikasi Aktivitas Biologis, Prediksi Toksisitas, dan Molecular Docking Senyawa Jubanine dari Tanaman Bidara Arab sebagai Kandidat Antivirus SARS-CoV-2

T. M. Fakih, Nawang Wulan Rachmatillah Prastowo Putri, Viola Marillia, Dwi Syah Fitra Ramadhan, Fitrianti Darusman
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引用次数: 1

Abstract

Coronavirus disease (COVID-19) is a disease of the respiratory tract caused by the coronavirus (SARS-CoV-2). Jubanine A, jubanine B, jubanine C, jubanine G, and jubanine H compounds in the arabian bidara plant (Ziziphus spina-christi L.) are known to treat viral and bacterial infections. The purpose of this study was to test the affinity of the compounds jubanine A, jubanine B, jubanine C, jubanine G, and jubanine H in the arabian bidara plant to the non-structural protein 15 (Nsp15) receptor. This research was carried out by identifying the physicochemical properties of the test compounds using the swissADME server. After that, geometry optimization was performed using the Quantum ESPRESSO 6.6 software, then macromolecule preparation was accomplished using the BIOVIA Discovery Studio 2020 software. Furthermore, method validation and molecular docking simulations were demonstrated using MGLTools 1.5.6 software with AutoDock Tools 4.2. Then the analysis of the molecular docking results was carried out using the BIOVIA Discovery Studio 2020 software. Finally, the toxicity of the test compound was predicted using the Toxtree 3.1.0 software. Based on the results of free binding energy (∆G), jubanine H has the best affinity among the other five compounds with the lowest binding energy value of −6.51 kcal/mol.
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阿拉伯莲花属植物的生物活性、毒性预测和分子对接的朱巴宁化合物作为抗病毒SARS-CoV-2的候选者
冠状病毒病(COVID-19)是由冠状病毒(SARS-CoV-2)引起的呼吸道疾病。已知阿拉伯bidara植物(Ziziphus spina-christi L.)中的Jubanine A, Jubanine B, Jubanine C, Jubanine G和Jubanine H化合物可治疗病毒和细菌感染。本研究的目的是测试化合物jubanine A, jubanine B, jubanine C, jubanine G和jubanine H在阿拉伯bidara植物中与非结构蛋白15 (Nsp15)受体的亲和力。本研究是通过使用swissADME服务器识别测试化合物的物理化学性质来进行的。之后,使用Quantum ESPRESSO 6.6软件进行几何优化,然后使用BIOVIA Discovery Studio 2020软件完成大分子制备。此外,使用MGLTools 1.5.6软件和AutoDock Tools 4.2进行方法验证和分子对接模拟。然后利用BIOVIA Discovery Studio 2020软件对分子对接结果进行分析。最后,利用Toxtree 3.1.0软件对实验化合物进行毒性预测。根据自由结合能(∆G)的结果,jubanine H在其他5个化合物中具有最好的亲和力,其结合能最低为- 6.51 kcal/mol。
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