Department of Pharmaceutical Sciences, Mohanlal Shukhadia University, Udaipur, Rajasthan-313 001, India.
Department of Pharmaceutical Sciences, Rashtrasant Tukadoji Maharaj Nagpur University, Nagpur, Maharashtra-440 033, India.
Comb Chem High Throughput Screen. 2021;24(4):591-597. doi: 10.2174/1386207323999200817103148.
At present, the world is facing a global pandemic threat of SARSCoV- 2 or COVID-19 and to date, there are no clinically approved vaccines or antiviral drugs available for the treatment of coronavirus infections. Studies conducted in China recommended the use of liquorice (Glycyrrhiza species), an integral medicinal herb of traditional Chinese medicine, in the deactivation of COVID-19. Therefore, the present investigation was undertaken to identify the leads from the liquorice plant against COVID-19 using molecular docking simulation studies.
A set of reported bioactive compounds of liquorice were investigated for COVID-19 main protease (M) inhibitory potential. The study was conducted on Autodock vina software using COVID-19 M as a target protein having PDB ID: 6LU7.
Out of the total 20 docked compounds, only six compounds showed the best affinity towards the protein target, which included glycyrrhizic acid, isoliquiritin apioside, glyasperin A, liquiritin, 1-methoxyphaseollidin and hedysarimcoumestan B. From the overall observation, glycyrrhizic acid followed by isoliquiritin apioside demonstrated the best affinity towards M representing the binding energy of -8.6 and -7.9 Kcal/mol, respectively. Nevertheless, the other four compounds were also quite comparable with the later one.
From the present investigation, we conclude that the compounds having oxane ring and chromenone ring substituted with hydroxyl 3-methylbut-2-enyl group could be the best alternative for the development of new leads from liquorice plant against COVID-19.
目前，世界正面临着 SARSCoV-2 或 COVID-19 的全球大流行威胁，迄今为止，尚无临床批准的疫苗或抗病毒药物可用于治疗冠状病毒感染。在中国进行的研究建议使用甘草（甘草属植物），这是一种传统中药的基本药用植物，来灭活 COVID-19。因此，本研究采用分子对接模拟研究，从甘草植物中寻找针对 COVID-19 的潜在药物。
对一组已报道的甘草生物活性化合物进行了研究，以评估其对 COVID-19 主要蛋白酶（M）的抑制潜力。该研究在 Autodock vina 软件上进行，以 COVID-19 M 作为靶蛋白，其 PDB ID 为 6LU7。
在总共 20 个对接的化合物中，只有 6 个化合物对蛋白质靶标表现出最佳亲和力，其中包括甘草酸、异甘草素芹糖苷、甘草次酸 A、甘草素、1-甲氧基野靛酮和黄甘草查耳酮 B。从整体观察，甘草酸其次是异甘草素芹糖苷对 M 表现出最佳亲和力，代表结合能分别为-8.6 和-7.9 Kcal/mol。然而，其他四个化合物与后者也相当可比。
从本研究中，我们得出结论，具有氧杂环戊烷环和色烯酮环取代的 3-甲基-2-丁烯基羟基的化合物可能是从甘草植物中开发针对 COVID-19 的新型潜在药物的最佳选择。
