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Potential covalent drugs targeting the main protease of the SARS-CoV-2 coronavirus.

靶向SARS-CoV-2 冠状病毒主要蛋白酶的潜在共价药物。

  • 影响因子:5.94
  • DOI:10.1093/bioinformatics/btaa224
  • 作者列表:"Liu S","Zheng Q","Wang Z
  • 发表时间:2020-06-01
Abstract

MOTIVATION:Since December 2019, the newly identified coronavirus SARS-CoV-2 has caused a massive health crisis worldwide and resulted in over 70 000 COVID-19 infections so far. Clinical drugs targeting SARS-CoV-2 are urgently needed to decrease the high fatality rate of confirmed COVID-19 patients. Traditional de novo drug discovery needs more than 10 years, so drug repurposing seems the best option currently to find potential drugs for treating COVID-19. RESULTS:Compared with traditional non-covalent drugs, covalent drugs have attracted escalating attention recent years due to their advantages in potential specificity upon careful design, efficiency and patient burden. We recently developed a computational protocol named as SCAR (steric-clashes alleviating receptors) for discovering covalent drugs. In this work, we used the SCAR protocol to identify possible covalent drugs (approved or clinically tested) targeting the main protease (3CLpro) of SARS-CoV-2. We identified 11 potential hits, among which at least six hits were exclusively enriched by the SCAR protocol. Since the preclinical or clinical information of these identified drugs is already available, they might be ready for being clinically tested in the treatment of COVID-19. CONTACT:senliu.ctgu@gmail.com.

摘要

动机: 自 2019 年 12 月以来,新发现的冠状病毒SARS-CoV-2 在全球范围内造成了大规模的健康危机,迄今已导致超过 70 000 新型冠状病毒肺炎感染。临床迫切需要针对SARS-CoV-2 的药物来降低确诊新型冠状病毒肺炎患者的高病死率。传统的新生药物发现需要 10 多年的时间,因此药物再利用似乎是目前寻找治疗新型冠状病毒肺炎的潜在药物的最佳选择。 结果: 与传统的非共价药物相比,由于共价药物在精心设计、效率和患者负担方面的潜在特异性优势,近年来受到了越来越多的关注。我们最近开发了一种名为SCAR (空间冲突缓解受体) 的计算方案,用于发现共价药物。在这项工作中,我们使用SCAR方案来确定可能的共价药物 (批准或临床试验) 靶向SARS-CoV-2 的主要蛋白酶 (3CLpro)。我们确定了 11 个潜在的点击,其中至少有 6 个点击被SCAR方案独家富集。由于这些鉴定药物的临床前或临床信息已经可用,因此它们可能已准备好用于治疗新型冠状病毒肺炎的临床试验。 联系人: senliu.ctgu@gmail.com。

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呼吸道感染方向

呼吸道感染分为上呼吸道感染与下呼吸道感染。上呼吸道感染是指自鼻腔至喉部之间的急性炎症的总称,是最常见的感染性疾病。下呼吸道感染是最常见的感染性疾患,治疗时必须明确引起感染的病原体以选择有效的抗生素。

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