论文标题
基于病毒信息学的SARS-COV-2核心蛋白研究潜在的治疗靶标
Viroinformatics-based investigation of SARS-CoV-2 core proteins for potential therapeutic targets
论文作者
论文摘要
由于SARS-COV-2（严重的急性呼吸综合征冠状病毒2）是一种新病毒，目前尚无已知有效的抗病毒药，能够减慢其进展。为了加速潜在的候选药物的发现，可以将基于硅药物发现的生物信息学用作非常健壮的工具。在本研究中，在文献调查后选择了60多种市场上已有的抗病毒药物。这些可用于临床试验以治疗Covid-19。在这项研究中，这些候选药物根据其与SARS-COV-2的尖峰蛋白和RDRP（RNA依赖性RNA聚合酶）相互作用的潜力进行了排名。此外，解释了其作用的机制以及病毒感染如何利用血红蛋白降低血液中的氧气水平。此外，进行了尖峰蛋白的多个序列比对，并进行了来自正核诺氏菌亚科不同病毒的75个序列。这可以深入了解可以使用药物或抗体治疗来靶向的进化保守域。这项多维研究为SARS-COV-2的尖峰蛋白上最有效的药物位点开辟了新的理解。
Due to SARS-CoV-2 (Severe Acute Respiratory Syndrome Coronavirus 2) being a novel virus, there are currently no known effective antiviral drugs capable of slowing its progress. To accelerate the discovery of potential drug candidates, bioinformatics based in silico drug discovery can be applied as a very robust tool. In the present study, more than 60 antiviral drugs already available on the market, were chosen after literature survey. These can be used in clinical trials for the treatment of COVID-19. In this study, these candidate drugs were ranked based on their potential to interact with the Spike protein and RdRp (RNA-dependent RNA polymerase) of SARS-CoV-2. Additionally, the mechanism of their action as well as how the virus infection can utilize Hemoglobin to decrease the oxygen level in blood is explained. Moreover, multiple sequence alignments of the Spike protein with 75 sequences of different viruses from the Orthocoronavirinae subfamily were performed. This gives insight into the evolutionarily conserved domains that can be targeted using drug or antibody treatment. This multidimensional study opens a new layer of understanding about the most effective drug-targetable sites on the Spike protein of SARS-CoV-2.
