通过对接病毒膜和球形蛋白（SARS-CoV-2 和 HPV-16）的方法，重新利用染料配体作为抗病毒药物。
Repurposing dye ligands as antivirals via a docking approach on viral membrane and globular proteins - SARS-CoV-2 and HPV-16.
机构信息
Institute of Biophotonics, School of Biomedical Science and Engineering, National Yang Ming Chiao Tung University, Taipei, Taiwan.
Institute of Biophotonics, School of Biomedical Science and Engineering, National Yang Ming Chiao Tung University, Taipei, Taiwan.
出版信息
Biochim Biophys Acta Biomembr. 2024 Jan;1866(1):184220. doi: 10.1016/j.bbamem.2023.184220. Epub 2023 Aug 30.
A series of dye ligands are docked to three different proteins, E and 3a of severe acute respiratory syndrome corona virus 2 (SARS-CoV-2) and E6 of human papilloma virus type 16 (HPV-16) using three different software. A four-level selection algorithm is used based on nonparametric statistics of numerical key values such as the "rank" derived from (i) averaged estimated binding energies (EBEs) and (ii) absolute EBE value of each of the software, (iii) frequency of ranking and (iv) rank of the area-under-curve values (AUCs) from decoy docking. A series of repurposing drugs and known antivirals used in experimental studies are docked for comparison. One dye ligand is ranked best for all proteins using the selection algorithm levels i - iii. Another three dye ligands are ranked top for the proteins individually when using all four levels.
使用三种不同的软件，将一系列染料配体对接至三种不同的蛋白质，即严重急性呼吸综合征冠状病毒 2（SARS-CoV-2）的 E 和 3a 以及人乳头瘤病毒 16 型（HPV-16）的 E6。使用基于非参数统计的四级选择算法，对数值关键值（如“等级”）进行排序，这些数值关键值包括：（i）平均估计结合能（EBE）和（ii）每个软件的绝对 EBE 值、（iii）排序频率以及（iv）来自诱饵对接的曲线下面积（AUC）的等级。对接了一系列重新定位药物和实验研究中使用的已知抗病毒药物，进行比较。使用选择算法的级别 i-iii，有一个染料配体被评为所有蛋白质中最好的。当使用所有四个级别时，另外三个染料配体分别被评为针对这些蛋白质的最佳配体。
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