Abstract：
BACKGROUND: Several therapeutics have been developed and approved against SARS-CoV-2 occasionally; nirmatrelvir is one of them. The drug target of nirmatrelvir is Mpro, and therefore, it is necessary to comprehend the structural and molecular interaction of the Mpro-nirmatrelvir complex.
METHODS: Integrative bioinformatics, system biology, and statistical models were used to analyze the macromolecular complex.
RESULTS: Using two macromolecular complexes, the study illustrated the interactive residues, H-bonds, and interactive interfaces. It informed of six and nine H-bond formations for the first and second complex, respectively. The maximum bond length was observed as 3.33 Å. The ligand binding pocket\'s surface area and volume were noted as 303.485 Å2 and 295.456 Å3 for the first complex and 308.397 Å2 and 304.865 Å3 for the second complex. The structural proteome dynamics were evaluated by analyzing the complex\'s NMA mobility, eigenvalues, deformability, and B-factor. Conversely, a model was created to assess the therapeutic status of nirmatrelvir.
CONCLUSIONS: Our study reveals the structural and molecular interaction landscape of Mpro-nirmatrelvir complex. The study will guide researchers in designing more broad-spectrum antiviral molecules mimicking nirmatrelvir, which assist in fighting against SARS-CoV-2 and other infectious viruses. It will also help to prepare for future epidemics or pandemics.
METHODS: Integrative bioinformatics, system biology, and statistical models were used to analyze the macromolecular complex.
RESULTS: Using two macromolecular complexes, the study illustrated the interactive residues, H-bonds, and interactive interfaces. It informed of six and nine H-bond formations for the first and second complex, respectively. The maximum bond length was observed as 3.33 Å. The ligand binding pocket\'s surface area and volume were noted as 303.485 Å2 and 295.456 Å3 for the first complex and 308.397 Å2 and 304.865 Å3 for the second complex. The structural proteome dynamics were evaluated by analyzing the complex\'s NMA mobility, eigenvalues, deformability, and B-factor. Conversely, a model was created to assess the therapeutic status of nirmatrelvir.
CONCLUSIONS: Our study reveals the structural and molecular interaction landscape of Mpro-nirmatrelvir complex. The study will guide researchers in designing more broad-spectrum antiviral molecules mimicking nirmatrelvir, which assist in fighting against SARS-CoV-2 and other infectious viruses. It will also help to prepare for future epidemics or pandemics.
摘要：
背景：已经开发并批准了几种治疗SARS-CoV-2的疗法；尼马特雷韦是其中之一。尼马特雷韦的药物靶标是Mpro，因此,有必要了解Mpro-nirmatrelvir复合物的结构和分子相互作用。
方法：综合生物信息学，系统生物学,和统计模型用于分析大分子复合物。
结果：使用两种大分子复合物，这项研究说明了相互作用的残基，H-bonds,和交互式界面。它通报了第一个和第二个复合物的六个和九个H键形成，分别。观察到的最大键长为3.33µ。第一个复合物的配体结合袋的表面积和体积分别为303.485和295.456和295.3，第二个复合物为308.397和304.865。通过分析复合物的NMA迁移率来评估结构蛋白质组动力学，特征值，可变形性,B因子。相反，我们建立了一个模型来评估尼马特雷韦的治疗状态.
结论：我们的研究揭示了Mpro-nirmatrelvir复合物的结构和分子相互作用景观。这项研究将指导研究人员设计更多的广谱抗病毒分子模拟尼马特雷韦，这有助于对抗SARS-CoV-2和其他传染性病毒。它还将有助于为未来的流行病或流行病做好准备。
方法：综合生物信息学，系统生物学,和统计模型用于分析大分子复合物。
结果：使用两种大分子复合物，这项研究说明了相互作用的残基，H-bonds,和交互式界面。它通报了第一个和第二个复合物的六个和九个H键形成，分别。观察到的最大键长为3.33µ。第一个复合物的配体结合袋的表面积和体积分别为303.485和295.456和295.3，第二个复合物为308.397和304.865。通过分析复合物的NMA迁移率来评估结构蛋白质组动力学，特征值，可变形性,B因子。相反，我们建立了一个模型来评估尼马特雷韦的治疗状态.
结论：我们的研究揭示了Mpro-nirmatrelvir复合物的结构和分子相互作用景观。这项研究将指导研究人员设计更多的广谱抗病毒分子模拟尼马特雷韦，这有助于对抗SARS-CoV-2和其他传染性病毒。它还将有助于为未来的流行病或流行病做好准备。
