植物化学物质作为靶向SARS-CoV-2蛋白的潜在候选药物：一项计算机模拟研究
Phytochemicals as potential drug candidates for targeting SARS CoV 2 proteins, an in silico study.
作者信息
Nag Anish, Banerjee Ritesh, Chowdhury Rajshree Roy, Krishnapura Venkatesh Chandana
机构信息
Department of Life Sciences, CHRIST (Deemed to be University), Central Campus, Bangalore, 560029 India.
Department of Botany, University of Calcutta, Kolkata, 700019 India.
出版信息
Virusdisease. 2021 Mar;32(1):98-107. doi: 10.1007/s13337-021-00654-x. Epub 2021 Apr 5.
UNLABELLED
Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is a member of the family Coronaviridae, and the world is currently witnessing a global pandemic outbreak of this viral disease called COVID-19. With no specific treatment regime, this disease is now a serious threat to humanity and claiming several lives daily. In this work, we selected 24 phytochemicals for an in silico docking study as candidate drugs, targeting four essential proteins of SARS-CoV-2 namely Spike glycoprotein (PDB id 5WRG), Nsp9 RNA binding protein (PDB id 6W4B), Main Protease (PDB id 6Y84), and RNA dependent RNA Polymerase (PDB id 6M71). After statistical validation, the results indicated that a total of 11 phytochemicals divided into two clusters might be used as potential drug candidates against SARS-CoV-2.
SUPPLEMENTARY INFORMATION
The online version contains supplementary material available at 10.1007/s13337-021-00654-x.
未标注
严重急性呼吸综合征冠状病毒2（SARS-CoV-2）是冠状病毒科的成员，目前全球正在目睹这种名为COVID-19的病毒性疾病的大流行爆发。由于没有特定的治疗方案，这种疾病现在对人类构成严重威胁，每天都有许多人丧生。在这项工作中，我们选择了24种植物化学物质进行计算机对接研究，作为候选药物，靶向SARS-CoV-2的四种关键蛋白，即刺突糖蛋白（PDB编号5WRG）、Nsp9 RNA结合蛋白（PDB编号6W4B）、主要蛋白酶（PDB编号6Y84）和RNA依赖性RNA聚合酶（PDB编号6M71）。经过统计验证，结果表明，总共11种植物化学物质分为两个簇，可能用作抗SARS-CoV-2的潜在候选药物。
补充信息
在线版本包含可在10.1007/s13337-021-00654-x获取的补充材料。
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