Abstract

Anthraquinone derivatives are identified for their immune-boosting, anti-inflammatory, and anti-viral efficacy. Hence, the present study aimed to investigate the reported anthraquinone derivatives as immune booster molecules in COVID-19 infection and evaluate their binding affinity with three reported targets of novel coronavirus i.e. 3C-like protease, papain-like protease, and spike protein. The reported anthraquinone derivatives were retrieved from an open-source database and filtered based on a positive druglikeness score. Compounds with positive druglikeness scores were predicted for their targets using DIGEP-Pred and the interaction among modulated proteins was evaluated using STRING. Further, the associated pathways were recorded concerning the Kyoto Encyclopedia of Genes and Genomes pathway database. Finally, the docking was performed using autodock4 to identify the binding efficacy of anthraquinone derivatives with 3C-like protease, papain-like protease, and spike protein. After docking the pose of ligand scoring minimum binding energy was chosen to visualize the ligand–protein interaction. Among 101 bioactives, 36 scored positive druglikeness score and regulated multiple pathways concerned with immune modulation and (non-) infectious diseases. Similarly, docking study revealed torososide B to possess the highest binding affinity with papain-like protease and 3C-like protease and 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone-3-O-(6′-O-acetyl)-β-d-xylopyranosyl-(1 → 2)-β-d-glucopyranoside with spike protein.

Graphic Abstract

中文翻译：

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蒽醌衍生物作为免疫增强剂及其对COVID-19的治疗选择。

摘要

蒽醌衍生物具有增强免疫，抗炎和抗病毒的功效。因此，本研究旨在调查报道的蒽醌衍生物作为COVID-19感染中的免疫促进分子，并评估它们与新型报道的冠状病毒的3个靶标即3C样蛋白酶，木瓜蛋白酶样蛋白酶和刺突蛋白的结合亲和力。从开源数据库中检索报告的蒽醌衍生物，并根据药物相似性评分为正值进行过滤。使用DIGEP-Pred预测了具有相似药物阳性评分的目标化合物，并使用STRING评估了调制蛋白之间的相互作用。此外，记录了有关《京都议定书》的基因和基因组途径数据库的相关途径。最后，然后使用autodock4进行对接，以鉴定蒽醌衍生物与3C样蛋白酶，木瓜蛋白酶和刺突蛋白的结合效果。停靠配体计分的姿势后，选择最小结合能以可视化配体与蛋白质的相互作用。在101种生物活性物质中，有36种的药物相似性得分为正，并且调节了与免疫调节和（非）传染病有关的多种途径。类似地，对接研究表明，鸟苷总皂甙B与木瓜蛋白酶样蛋白酶和3C样蛋白酶以及1,3,6-三羟基-2-甲基-9,10-蒽醌-3-酯具有最高的结合亲和力。停靠配体计分的姿势后，选择最小结合能以可视化配体与蛋白质的相互作用。在101种生物活性物质中，有36种的药物相似性得分为正，并且调节了与免疫调节和（非）传染病有关的多种途径。类似地，对接研究表明，鸟苷B与木瓜蛋白酶和3C蛋白酶以及1,3,6-三羟基-2-甲基-9,10-蒽醌-3-酯具有最高的结合亲和力。停靠配体计分的姿势后，选择最小结合能以可视化配体与蛋白质的相互作用。在101种生物活性物质中，有36种的药物相似性得分为正，并且调节了与免疫调节和（非）传染病有关的多种途径。类似地，对接研究表明，鸟苷B与木瓜蛋白酶和3C蛋白酶以及1,3,6-三羟基-2-甲基-9,10-蒽醌-3-酯具有最高的结合亲和力。ø - （6'- ö -乙酰基） - β - d -xylopyranosyl-（1→2） - β - d吡喃葡萄糖苷与刺突蛋白。

图形摘要