This research was based on virtual docking screening and molecular dynamics simulation among the 30 drugs analyzed, which drug had the best inhibitory effect on 3CL protease (Mpro) hydrolase. AutoDock Vina is used for molecular docking. Through our research, the binding affinity of saquinavir and raltegravir to the protein is higher than other candidate drugs in molecular docking; they are −9.1 kcal/mol and −9 kcal/mol, respectively. Among them remdesivir performance was mediocre, only −7.9 kcal/mol. In our study, ultimately, these systems are also basically stable. The overall contraction of the protein structure is most obvious after the combination of remdesivir. In the remdesivir-protein system, the structure of the terminal end has undergone relatively large changes. And the total number of hydrogen bonds formed in the remdesivir-protein system is larger. The hydrogen bonds can be maintained for a longer time, and the final interaction energy is stronger than other systems. These amino acid sequence fragments have high affinity with the remdesivir molecule. Remdesivir can change the structure of the protein to make it stronger in binding with itself through the interaction with the protein. The simulation study of drug screening for new coronaviruses can provide further support for new coronavirus effective drugs and provide powerful support to defeat the virus.

中文翻译：

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基于抗SARS-CoV药物筛选和分子动力学模拟的潜在SARS-CoV-2抗病毒药物的研究及其分子机理的初步研究

这项研究基于对接的30种药物的虚拟对接筛选和分子动力学模拟，该药物对3CL蛋白酶（Mpro）水解酶的抑制作用最佳。AutoDock Vina用于分子对接。通过我们的研究，在分子对接中，沙奎那韦和拉格列韦对蛋白质的结合亲和力高于其他候选药物。它们分别为-9.1kcal / mol和-9kcal / mol。其中瑞姆昔韦的性能中等，仅为-7.9 kcal / mol。最终，在我们的研究中，这些系统也基本稳定。瑞德昔韦组合后，蛋白质结构的总体收缩最为明显。在remdesivir-蛋白质系统中，末端的结构发生了较大的变化。瑞德昔韦-蛋白质系统中形成的氢键总数更大。氢键可以维持更长的时间，并且最终的相互作用能比其他系统强。这些氨基酸序列片段与remdesivir分子具有高亲和力。Remdesivir可以改变蛋白质的结构，使其通过与蛋白质的相互作用更强地结合自身。对新的冠状病毒进行药物筛选的模拟研究可以为新的冠状病毒有效药物提供进一步的支持，并为击败该病毒提供有力的支持。Remdesivir可以改变蛋白质的结构，使其通过与蛋白质的相互作用更强地结合自身。对新的冠状病毒进行药物筛选的模拟研究可以为新的冠状病毒有效药物提供进一步的支持，并为击败该病毒提供有力的支持。Remdesivir可以改变蛋白质的结构，使其通过与蛋白质的相互作用更强地结合自身。对新的冠状病毒进行药物筛选的模拟研究可以为新的冠状病毒有效药物提供进一步的支持，并为击败该病毒提供有力的支持。