蜂胶化合物作为抗SARS-CoV-2刺突蛋白候选药物的硅基鉴定

IF 1.4 4区 管理学 Q2 ENGINEERING, MULTIDISCIPLINARY International Journal of Technology Management Pub Date : 2023-04-03 DOI:10.14716/ijtech.v14i2.5052
M. Sahlan, L. Dewi, D. Pratami, Kenny Lischer, H. Hermansyah
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引用次数: 0

摘要

由严重急性呼吸系统综合征冠状病毒2型(SARS-CoV-2)引起的2019冠状病毒病(COVID-19)是一个全球性的健康问题,在世界各地造成死亡率和发病率。迫切需要找到抑制病毒感染及其后果的治疗方法。蜂胶化合物含有多种已用于医学的植物化学物质,因此预计会与SARS-CoV-2蛋白发生相互作用。本研究通过分子对接分析蜂胶化合物与SARS-CoV-2刺突蛋白的相互作用。本研究的靶蛋白是SARS-CoV-2刺突受体结合域(spike receptor-binding domain, RBD)与ACE2结合的晶体结构(PDB ID: 6M0J)。本研究的配体为智人四甲蜂胶中的生物活性化合物。对接分析显示,黄酮醇F和Glyasperin A是最有希望阻断SARS-CoV-2刺突蛋白与宿主ACE2受体结合的蜂胶化合物,其结合亲和力分别为-7.6 kcal/mol和-7.3 kcal/mol,几何分数分别为4582和4382。基于这一发现,这些化合物有可能被开发为COVID-19候选药物。©(2023)。版权所有。
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In Silico Identification of Propolis Compounds Potential as COVID-19 Drug Candidates Against SARS-CoV-2 Spike Protein
Coronavirus disease 2019 (COVID-19) caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is a global health issue resulting in mortality and morbidity across the world. There is an urgent need to find treatments to inhibit virus infections and their consequences. Propolis compounds are predicted to have interactions with the SARS-CoV-2 protein since it has various phytochemicals that have been used in medicine. Here, we conducted in silico study to analyze the interaction between propolis compounds and SARS-CoV-2 spike protein by performing molecular docking. The target protein of this research is the crystal structure of the SARS-CoV-2 spike receptor-binding domain (RBD) bound with ACE2 (PDB ID: 6M0J). The ligand of this study is the bioactive compounds from Propolis of Tetragonula sapiens. The docking analysis revealed that Broussoflavonol F and Glyasperin A were the most promising propolis compounds that potentially block the binding of the SARS-CoV-2 spike protein to the host ACE2 receptor, with the binding affinity of -7.6 kcal/mol and -7.3 kcal/mol and the geometric score of 4582 and 4382, respectively. Based on this finding, those compounds are the potential to be developed as COVID-19 drug candidates. © (2023). All Rights Reserved.
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来源期刊
International Journal of Technology Management
International Journal of Technology Management 管理科学-工程:综合
CiteScore
2.70
自引率
3.60%
发文量
45
审稿时长
6-12 weeks
期刊介绍: The IJTM aims to provide a refereed and authoritative source of information in the field of managing with technology, and the management of engineering, science and technology. It seeks to establish channels of communication between government departments, technology executives in industry, commerce and related business, and academic experts in the field.
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