COVID-19 In Silico Drug with Zingiber officinale Natural Product Compound Library Targeting the Mpro Protein
IF 0.8
Q3 MULTIDISCIPLINARY SCIENCES
Renadya Maulani Wijaya, Muhammad Aldino Hafidzhah, V. D. Kharisma, A. Ansori, A. A. Parikesit
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引用次数: 38
Abstract
Coronavirus disease 2019 (COVID-19), which is caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has become a worldwide pandemic. Ginger (Zingiber officinale) is a rhizome, which is commonly used for culinary and medicinal purposes. In Indonesia, ginger is taken as traditional medicine by processing it into a drink known as jamu. The present study aimed to assess and evaluate the bioactive compounds in ginger that can be used in drug design for treating COVID-19. The crystal structure of the SARS-CoV-2 main protease (Mpro) was generated from a protein sequence database, i.e., Protein Data Bank, and the bioactive compounds in ginger were derived from the existing compounds library. Mpro is involved in polyprotein synthesis, including viral maturation and nonstructural protein gluing, making it a potential antiviral target. Furthermore, the bioactive compounds in ginger were analyzed using Lipinski’s rule of five to determine their drug-like molecular properties. Moreover, molecular docking analysis was conducted using the Python Prescription 0.8 (Virtual Screening Tool) software, and the interaction between SARS-CoV-2 Mpro and the bioactive compounds in ginger was extensively examined using the PyMOL software. Out all of the 16 bioactive compounds that were docked successfully, 4-gingerol, which has the lowest binding energy against SARS-CoV-2 Mpro, as per the virtual screening results, was proven to have the most potential as a viral inhibitor of SARS-CoV-2. © 2021, Universitas Indonesia. All rights reserved.
以Mpro蛋白为靶点的姜黄天然产物化合物文库制备的新型COVID-19芯片药物
由严重急性呼吸系统综合征冠状病毒2 (SARS-CoV-2)引起的冠状病毒病2019 (COVID-19)已成为全球大流行。姜(Zingiber officinale)是一种根茎,通常用于烹饪和药用目的。在印度尼西亚,生姜被加工成一种被称为jamu的饮料,被视为传统药物。本研究旨在评估和评价生姜中可用于治疗COVID-19药物设计的生物活性化合物。SARS-CoV-2主蛋白酶(Mpro)的晶体结构来源于蛋白质序列数据库protein Data Bank,生姜中的生物活性化合物来源于已有的化合物库。Mpro参与多蛋白合成,包括病毒成熟和非结构蛋白粘合,使其成为潜在的抗病毒靶点。此外,利用利平斯基的五法则对生姜中的生物活性成分进行了分析,以确定它们的类药物分子性质。利用Python Prescription 0.8 (Virtual Screening Tool)软件进行分子对接分析,并利用PyMOL软件广泛检测SARS-CoV-2 Mpro与生姜中生物活性化合物的相互作用。在所有对接成功的16种生物活性化合物中,根据虚拟筛选结果,对SARS-CoV-2 Mpro的结合能最低的4-姜辣素被证明是最有潜力作为SARS-CoV-2病毒抑制剂。©2021,印度尼西亚大学。版权所有。
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