Docking validation result and Protein-ligand interaction prediction results.

Validation of docking study: Fig S1 shows the top-ranked docked pose selection, of binder X77 of SARS-CoV-2 Mpro, that is overlaid onto the original pose within the active site of Mpro enzyme with and RMSD value of 1.2 Å. Protein-Ligand Interaction Prediction: Sofosbuvir and the control compound X77 showed interactions with all three residues, whereas indinavir, maraviroc, and nelfinavir mesylate exhibited interactions with only His41 and Glu166 (Fig S2-6 Table S1-S5).分子对接研究验证：图S1展示了新冠病毒主蛋白酶（SARS-CoV-2 Mpro）配体X77的排名最高对接构象筛选结果，该构象与Mpro酶活性位点内的原始构象进行叠合，均方根偏差（Root Mean Square Deviation, RMSD）值为1.2 Å。蛋白质-配体相互作用预测：索非布韦与对照化合物X77可与全部三个氨基酸残基产生相互作用，而茚地那韦、马拉韦罗及甲磺酸奈非那韦仅能与组氨酸41（His41）和谷氨酸166（Glu166）产生相互作用（图S2~6、表S1~5）。