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针对SARS-CoV-2药物的CD147受体的e-Pharmacophore建模和in silico研究

Nisha Kumari Pandit¹, Simranjeet Singh Mann¹, Anee Mohanty¹

¹Department of Biotechnology, Dr. B. R. Ambedkar National Institute of Technology Jalandhar, Punjab 144027, India.

Genomics & informatics

|July 7, 2023

概括

研究人员通过准CD147受体,确定了潜在的SARS-CoV-2治疗方法. 里托纳维尔显示出作为一种有效的药物候选药物来抑制病毒复制的承诺,需要进一步的体外研究.

科学领域:

病毒学病毒学
药物发现药物发现药物发现
计算化学计算化学

背景情况:

严重急性呼吸道综合征冠状病毒2 (SARS-CoV-2) 导致全球显著的健康影响.
目前没有特定的抗病毒药物可用于有效治疗冠状病毒病.
主体细胞上的CD147受体对于SARS-CoV-2的进入和感染进展至关重要.

研究的目的:

为了确定潜在的药物候选人来抑制SARS-CoV-2复制.
探索使用针对CD147尖端蛋白质复合体的电子药理模型.
通过分子对接来选现有药物的SARS-CoV-2疗效.

主要方法:

基于CD147受体-连接体腔的电子药模型的开发.
对11种现有的药物进行选,以检测它们是否符合药模型.
使用CDOCKER与CD147蛋白进行有前途的候选药物的分子对接.
分析蛋白质最小化能量和根平均平方偏差 (RMSD).

主要成果:

在11种选的药物中,有7种药物表现出适合于药.
里托纳维尔在对接研究中表现出最高的CDOCKER能量 (-57.30) 和CDOCKER相互作用能量 (-53.38).
CD147蛋白模型表现出稳定性,最小化能量为-30,328.81547 kcal/mol,RMSD为0.73 Å.

结论:

里托纳维尔被确定为SARS-CoV-2感染的潜在治疗剂.
这项研究强调了向CD147受体以抑制病毒复制的潜力.
建议进行进一步的体外研究,以验证里托纳维尔的抗病毒活性.

关键词:

CD147 是一个CD147 是一个CD147 CDOCKER 是一个CDOCKER.在 COVID-19 疫情中,这就是SARS-CoV-2病毒.在e-pharmacophore中使用.里托纳维尔 (ritonavir) 是一种药物.

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