论文标题
通过分子对接研究搜索抑制剂，以发现Covid-19的三种重要蛋白质
Searching inhibitors for three important proteins of COVID-19 through molecular docking studies
论文作者
论文摘要
缺乏推荐的药物或疫苗来处理Covid-19是这一大流行的主要关注点。批准的针对类似健康问题的药物，临床试验下的药物以及药用植物提取物的分子进行了随机研究以处理COVID-19的感染。分子对接，这是实时搜索治疗效力的药物/分子的最佳方法之一，可能希望适用于COVID-19。在这种交流中，使用SARS-COV-2的三种治疗靶蛋白，即RNA依赖性RNA聚合酶（RDRP），血管紧张素转化酶2（ACE2）（ACE2）（ACE2）和峰值糖蛋白（SGP）进行了18种配体的分子对接研究。获得的结果表明，与药物副甲基和羟基氯喹相比，植物化学物质的码头得分更好。结合了码头评分和药用特性，我们认为可以进一步探索基于萜类化学的植物化学物质柠檬蛋白和scopadulcic酸B。
The lack of recommended drugs or vaccines to deal with the COVID-19 is the main concern of this pandemic. The approved drugs for similar health problems, drugs under clinical trials, and molecules from medicinal plants extracts are investigated randomly to deal with the COVID-19 infection. Molecular docking, one of the best approach to search therapeutically potent drugs/molecules in real time with possible hope to apply on COVID-19. In this communication, molecular docking studies of 18 ligands were carried out with the three therapeutic target proteins of SARS-CoV-2, i.e., RNA-dependent RNA polymerase (RdRp), angiotensin-converting enzyme 2 (ACE2) and spike glycoprotein (SGp). The obtained results revealed that the phytochemicals showed better dock score in compared to the drugs paracetmol and hydroxychloroquine. Combining the dock score and medicinal properties, we believe the terpenoids based phytochemicals limonin and scopadulcic acid B can be further explored for potential use against COVID-19.
