Doctoral School of Biological and Biomedical Sciences, University of Oradea, 410087 Oradea, Romania.
Doctoral School of Biological and Biomedical Sciences, University of Oradea, 410087 Oradea, Romania.
Biomed Pharmacother. 2022 Sep;153:113432. doi: 10.1016/j.biopha.2022.113432. Epub 2022 Jul 18.
Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) is considered the etiological agent of the disease that caused the COVID-19 pandemic, and for which there is currently no effective treatment. This pandemic has shown that the rapid identification of therapeutic compounds is critical (when a new virus with high transmissibility occurs) to prevent or reduce as much as possible the loss of human lives. To meet the urgent need for drugs, many strategies were applied for the discovery, respectively the identification of potential therapies / drugs for SARS-CoV-2. Molecular docking and virtual screening are two of the in silico tools/techniques that provided the identification of few SARS-CoV-2 inhibitors, removing ineffective or less effective drugs and thus preventing the loss of resources such as time and additional costs. The main target of this review is to provide a comprehensive overview of how in-silico tools have been used in the crisis management of anti-SARS-CoV-2 drugs, especially in virtual screening of substances used in the treatment of SARS-CoV-2 infection and analysis of compounds with known action on structurally similar proteins from other viruses; also, completions were added to the way in which these methods came to meet the requirements of biomedical research in the field. Moreover, the importance and impact of the topic approached for researchers was highlighted by conducting an extensive bibliometric analysis.
严重急性呼吸系统综合症冠状病毒 2 型(SARS-CoV-2)被认为是导致 COVID-19 大流行的疾病的病原体,目前尚无有效的治疗方法。这场大流行表明,快速识别治疗化合物是至关重要的(当一种具有高传染性的新病毒出现时),以尽可能预防或减少人类生命的损失。为了满足对药物的迫切需求,许多策略被应用于发现,分别是 SARS-CoV-2 的潜在疗法/药物的鉴定。分子对接和虚拟筛选是两种计算机工具/技术,它们提供了一些 SARS-CoV-2 抑制剂的鉴定,排除了无效或效果较差的药物,从而避免了资源(如时间和额外成本)的浪费。本综述的主要目的是全面概述计算机工具在抗 SARS-CoV-2 药物的危机管理中是如何被使用的,特别是在虚拟筛选用于治疗 SARS-CoV-2 感染的物质和分析对结构相似的来自其他病毒的蛋白质具有已知作用的化合物方面;此外,还增加了这些方法如何满足该领域生物医学研究要求的内容。此外,通过进行广泛的文献计量学分析,强调了研究人员对该主题的重视和影响。
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