[论文解读] On the Inhibition of COVID-19 Protease by Indian Herbal Plants: An In Silico Investigation

Ambrish Kumar Srivastava, Abhishek Kumar+1 more|arXiv (Cornell University)|Apr 5, 2020

Phytochemicals and Medicinal Plants参考文献 15被引用 38

一句话总结

该研究通过计算方法筛选了来自11种印度药用植物的18种化合物，以评估其抑制COVID-19主蛋白酶的潜力，基于结合亲和力发现 harsingar、aloe vera、giloy 最具前景。

ABSTRACT

COVID-19 has quickly spread across the globe, becoming a pandemic. This disease has a variable impact in different countries depending on their cultural norms, mitigation efforts and health infrastructure. In India, a majority of people rely upon traditional Indian medicine to treat human maladies due to less-cost, easier availability and without any side-effect. These medicines are made by herbal plants. This study aims to assess the Indian herbal plants in the pursuit of potential COVID-19 inhibitors using in silico approaches. We have considered 18 extracted compounds of 11 different species of these plants. Our calculated lipophilicity, aqueous solubility and binding affinity of the extracted compounds suggest that the inhibition potentials in the order; harsingar > aloe vera > giloy > turmeric > neem > ashwagandha > red onion > tulsi > cannabis > black pepper. On comparing the binding affinity with hydroxychloroquine, we note that the inhibition potentials of the extracts of harsingar, aloe vera and giloy are very promising. Therefore, we believe that these findings will open further possibilities and accelerate the works towards finding an antidote for this malady.

研究动机与目标

• 促进对传统印度药用植物作为潜在COVID-19蛋白酶抑制剂的探索。
• 评估来自11种植物的18种提取化合物与COVID-19主蛋白酶的结合能力。
• 评估物理化学性质（亲脂性、水溶性）并将结合亲和力与羟氯喹进行比较。

提出的方法

• 使用计算方法评估植物源化合物对COVID-19蛋白酶的结合潜力。
• 计算这些化合物的脂溶性和水溶性。
• 进行结合亲和力（计算法）估算，并以羟氯喹作为参照进行比较。
• 对植物集合中化合物的抑制潜力进行排序。

实验结果

研究问题

• RQ1 哪些印度草本化合物对COVID-19主蛋白酶的预测结合最强？
• RQ2 这些化合物的结合亲和力与羟氯喹相比如何？
• RQ3 基于所计算的性质，哪些植物种类贡献了最具前景的抑制剂？
• RQ4 物理化学性质是否支持前列候选物的有利药物样行为？

主要发现

• 抑制潜力的排序为：harsingar > aloe vera > giloy > turmeric > neem > ashwagandha > red onion > tulsi > cannabis > black pepper。
• 与羟氯喹相比，harsingar、aloe vera 和 giloy 的提取物被标注为非常有前景。
• 对来自11个物种的18种化合物进行了脂溶性、溶解性和结合亲和力的评估。