从SARS-CoV-2 Omicron变异体的计算分析中获得的见解：宿主-病原体相互作用、致病性和可能的治疗方法
Insights from a computational analysis of the SARS-CoV-2 Omicron variant: Host-pathogen interaction, pathogenicity and possible therapeutics
摘要：
在世界试图从前两波疫情中恢复过来之际，Omicron对COVID-19病例的激增负有突出责任，进一步威胁了传统的治疗方法。Omicron是第五个受关注的变体（VOC），它在刺突蛋白的受体结合结构域（RBD）中包含10多个突变。然而，缺乏广泛的研究Omicron提出了需要建立相关性，以了解这种变异的结构比较。在这里，我们通过免疫信息学方法评估，关联和比较其基因组序列与野生型和突变型RBD形式的刺突蛋白，以了解其流行病学特征和对现有药物的反应，以更好地管理患者。我们的计算分析提供了深入了解Omicron变体的感染性和致病性踪迹。此外，虽然分析表明南非的Omicron变体与高感染性的B.1.620变体相似，但假设主要蛋白质内的突变会改变其致病性。此外，对接评估显示与人受体ACE 2和NRP 1的结合亲和力存在显著差异。由于其使现有治疗无效的特性，我们通过分子对接方法评估了针对Omicron中编码的靶蛋白的药物功效。大多数试验药物被证明是有效的。Nirmatrelvir（Paxlovid）、MPro 13 b和Lopinavir显示出更高的有效性和疗效，而伊维菌素显示出对Omicron的最佳结果。
英文摘要：
Prominently accountable for the upsurge of COVID-19 cases as the world attempts to recover from the previous two waves, Omicron has further threatened the conventional therapeutic approaches. Omicron is the fifth variant of concern (VOC), which comprises more than 10 mutations in the receptor-binding domain (RBD) of the spike protein. However, the lack of extensive research regarding Omicron has raised the need to establish correlations to understand this variant by structural comparisons. Here, we evaluate, correlate, and compare its genomic sequences through an immunoinformatic approach with wild and mutant RBD forms of the spike protein to understand its epidemiological characteristics and responses towards existing drugs for better patient management. Our computational analyses provided insights into infectious and pathogenic trails of the Omicron variant. In addition, while the analysis represented South Africa's Omicron variant being similar to the highly-infectious B.1.620 variant, mutations within the prominent proteins are hypothesized to alter its pathogenicity. Moreover, docking evaluations revealed significant differences in binding affinity with human receptors, ACE2 and NRP1. Owing to its characteristics of rendering existing treatments ineffective, we evaluated the drug efficacy against their target protein encoded in the Omicron through molecular docking approach. Most of the tested drugs were proven to be effective. Nirmatrelvir (Paxlovid), MPro 13b, and Lopinavir displayed increased effectiveness and efficacy, while Ivermectin showed the best result against Omicron.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
