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通过分子对接和模拟分析,重新利用已知的COVID-19药物

Piyush Bhanu¹, Anagha S Setlur², Chandrashekar K²

¹Xome Life Sciences, Bangalore Bio Innovation Centre (BBC), Helix Biotech Park, Bengaluru, Karnataka- 560100, India.

|October 10, 2023

概括

研究人员使用分子对接模拟识别了五种有前途的COVID-19药物. 这些化合物有效地向人类NF-kappa B转录因子,这是COVID-19治疗策略的关键药物标.

科学领域:

计算化学是一种计算化学.
药物发现药物发现
分子生物学分子生物学

背景情况:

COVID-19 构成了全球健康面临的重大挑战.
识别有效的治疗方法需要新的策略,包括药物重新定位.
人类NF-kappa B转录因子与COVID-19病变发生有关.

研究的目的:

选现有药物,以检查潜在的针对COVID-19的重新用途.
确定针对人类NF-kappa B转录因子的新型药物候选者.
评估选择化合物与关键病毒或宿主点的结合亲和力和相互作用.

主要方法:

在51种已知的药物中进行in silico药物选.
分子对接和分子动力学模拟 (MDS) 分析.
基于结合能和相互作用概况的顶级化合物的识别.

主要成果:

五种化合物 - - 博斯韦利克酸,皮梅克罗利斯,GYY-4137,BMS-345541和三氨六甲化物 - - 显示出显著的潜力.
这些化合物对特定受体 (1R42,4G3D,6VW1,6VXX,7MEQ) 呈现出强烈的结合亲缘关系.
MDS证实了与人类NF-kappa B转录因子的有利结合特征.

结论:

已识别的五种化合物是COVID-19药物重新用途的潜在候选者.
准人类NF-kappa B转录因子是COVID-19药物开发的可行策略.
需要进一步的实验验证,以确认这些化合物的治疗疗效.

关键词:

在 COVID-19 疫情中,这就是SARS-CoV-2病毒.连接器连接器连接器分子动力学模拟模拟接收器接收器接收器接收器

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