In silico study of the flavonoid compound of Sauropus androgynus leaves ON RNA-Dependent RNA polymerase (RdRp) SARS-CoV-2

Aspects of molecular medicine Pub Date : 2023-12-07 DOI:10.1016/j.amolm.2023.100032

Aghnia Nabila Ananda , Triawanti Triawanti , Bambang Setiawan , Annisa Camellia Makati , Jasmine Aisyah Putri , Sentot Joko Raharjo

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引用次数: 0

Abstract

Objective

RNA-dependent RNA polymerase (RdRp) is a protein that is essential in the replication and transcription processes of SARS-CoV-2. RdRp inhibitors must be sought, particularly in the identification of active substances in herbal or human dietary sources. The purpose of this study was to investigate the molecular docking of phytochemistry from the leaves of Sauropus androgynus against the RdRp protein.

Methods

This in silico study was performed using AutoDock Tools 1.5.7, AutoDock Vina v1.2.3 software, and BIOVIA Discovery Studio Visualizer 4.1.

Results

Afzelin, kaempferol, and trifolin were found as phytochemistry in Sauropus androgynus leaves. Among the three flavonoid molecules, afzelin has the lowest negative binding affinity (−7.677 kcal/mol), followed by trifolin (−6.906 kcal/mol) and kaempferol (−6.65 kcal/mol). All three flavonoid compounds have a binding affinity that is more negative than the three conventional drugs (favipiravir, remdesivir, ribavirin).

Conclusions

Flavonoid from the leaves of Sauropus androgynus leaves can be utilized as candidate for herbal or complementary medicine as an inhbitor of RdRp for COVID-19 treatment.

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Sauropus androgynus 叶中黄酮类化合物 ON RNA 依赖性 RNA 聚合酶（RdRp）SARS-CoV-2 的硅学研究

目的依赖RNA聚合酶(RdRp)在SARS-CoV-2的复制和转录过程中起重要作用。必须寻找RdRp抑制剂，特别是在草药或人类膳食来源的活性物质鉴定中。本研究旨在探讨雌雄同体龙(Sauropus androgynus)叶片与RdRp蛋白的植物化学分子对接。方法采用AutoDock Tools 1.5.7、AutoDock v1.2.3软件和BIOVIA Discovery Studio Visualizer 4.1进行计算机研究。结果在雌雄同体龙脑叶中发现了三聚氰胺、山奈酚和三聚氰胺等植物化学成分。3种类黄酮分子中，黄芩苷的负结合亲和力最低(- 7.677 kcal/mol)，其次是三叶酚(- 6.906 kcal/mol)和山奈酚(- 6.65 kcal/mol)。所有三种类黄酮化合物的结合亲和力比三种常规药物(favipiravir, remdesivir, ribaavirin)更负。结论雌雄同体Sauropus雌雄同体Sauropus雌雄同体Sauropus雌雄同体Sauropus雌雄同体Sauropus雌雄同体Sauropus雌雄同体Sauropus雌雄同体Sauropus雌雄同体Sauropus雌雄同体Sauropus雌雄同体Sauropus

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Aspects of molecular medicine Molecular Biology, Molecular Medicine

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审稿时长

38 days