Rangsinth Panthakarn, Sillapachaiyaporn Chanin, Nilkhet Sunita, Tencomnao Tewin, Ung Alison T, Chuchawankul Siriporn
Immunomodulation of Natural Products Research Group, Chulalongkorn University, Bangkok, 10330, Thailand.
Department of Transfusion Medicine and Clinical Microbiology, Faculty of Allied Health Sciences, Chulalongkorn University, Bangkok, 10330, Thailand.
J Tradit Complement Med. 2021 Mar;11(2):158-172. doi: 10.1016/j.jtcme.2020.12.002. Epub 2021 Jan 4.
Coronavirus Disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has now become the world pandemic. There is a race to develop suitable drugs and vaccines for the disease. The anti-HIV protease drugs are currently repurposed for the potential treatment of COVID-19. The drugs were primarily screened against the SARS-CoV-2 main protease. With an urgent need for safe and effective drugs to treat the virus, we have explored natural products isolated from edible and medicinal mushrooms that have been reported to possess anti-HIV protease.
We have examined 36 compounds for their potential to be SARS-CoV-2 main protease inhibitors using molecular docking study. Moreover, drug-likeness properties including absorption, distribution, metabolism, excretion and toxicity were evaluated by ADMET analysis.
Our AutoDock study showed that 25 of 36 candidate compounds have the potential to inhibit the main viral protease based on their binding affinity against the enzyme's active site when compared to the standard drugs. Interestingly, ADMET analysis and toxicity prediction revealed that 6 out of 25 compounds are the best drug-like property candidates, including colossolactone VIII, colossolactone E, colossolactone G, ergosterol, heliantriol F and velutin.
Our study highlights the potential of existing mushroom-derived natural compounds for further investigation and possibly can be used to fight against SARS-CoV-2 infection.
Disease, Infectious Disease, Respiratory System Disease, Covid-19, Traditional Medicine, Traditional Herbal Medicine, Phamaceutical Analysis.
由严重急性呼吸综合征冠状病毒2（SARS-CoV-2）引起的2019冠状病毒病（COVID-19）现已成为全球大流行疾病。目前正在竞相研发适用于该疾病的药物和疫苗。抗HIV蛋白酶药物目前被重新用于COVID-19的潜在治疗。这些药物主要是针对SARS-CoV-2主要蛋白酶进行筛选的。由于迫切需要安全有效的药物来治疗该病毒，我们探索了从食用和药用蘑菇中分离出的天然产物，据报道这些天然产物具有抗HIV蛋白酶活性。
我们使用分子对接研究检查了36种化合物作为SARS-CoV-2主要蛋白酶抑制剂的潜力。此外，通过ADMET分析评估了药物相似性特性，包括吸收、分布、代谢、排泄和毒性。
我们的AutoDock研究表明，与标准药物相比，36种候选化合物中有25种基于其与该酶活性位点的结合亲和力，具有抑制主要病毒蛋白酶的潜力。有趣的是，ADMET分析和毒性预测显示，25种化合物中有6种是具有最佳药物相似性特性的候选物，包括巨大内酯VIII、巨大内酯E、巨大内酯G、麦角固醇、向日葵三醇F和绒毛苷。
我们的研究突出了现有蘑菇衍生天然化合物的潜力，可供进一步研究，并且可能可用于对抗SARS-CoV-2感染。
Evise分类法：疾病、传染病、呼吸系统疾病、Covid-19、传统医学、传统草药医学、药物分析。
