Abstract

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has been responsible for the current global pandemic that has caused a death toll of >1.12 million worldwide and number continues to climb in several countries. Currently, there are neither specific antiviral drugs nor vaccines for the treatment and prevention of COVID-19. We screened in silico, a group of natural spice and herbal secondary metabolites (SMs) for their inhibition efficacy against multiple target proteins of SARS-CoV-2 as well as the human angiotensin-converting enzyme 2 protein. Docking and simulation results indicated that epicatechin, embelin, hesperidin, cafestol, murrayanine and murrayaquinone-A have higher inhibition efficacy over at least one of the known antiviral drugs such as Hydroxychloroquine, Remdesivir and Ribavirin. Combination of these potentially effective SMs from their respective plant sources was analysed, and its absorption and acute oral toxicity were examined in Wistar rats and classified as category 5 as per the Globally Harmonized System. The identified SMs may be useful in the development of preventive nutraceuticals, food supplements and antiviral drugs.

Communicated by Ramaswamy H. Sarma

摘要

严重急性呼吸系统综合症冠状病毒 2 (SARS-CoV-2) 是当前全球大流行的罪魁祸首，该流行病已在全球范围内造成超过 112 万的死亡人数，并且在几个国家的死亡人数继续攀升。目前，既没有特定的抗病毒药物，也没有用于治疗和预防 COVID-19 的疫苗。我们在 silico 中筛选，一组天然香料和草药次级代谢物 (SMs)，因为它们对 SARS-CoV-2 的多个靶蛋白以及人血管紧张素转换酶 2 蛋白具有抑制作用。对接和模拟结果表明，表儿茶素、embelin、橙皮苷、咖啡醇、murrayanine和murrayaquinone-A对至少一种已知的抗病毒药物如羟氯喹、瑞德西韦和利巴韦林具有更高的抑制效果。分析了来自各自植物来源的这些潜在有效 SM 的组合，并在 Wistar 大鼠中检查了其吸收和急性经口毒性，并根据全球协调系统将其分类为第 5 类。已鉴定的 SM 可用于开发预防性保健品、食品补充剂和抗病毒药物。

由 Ramaswamy H. Sarma 传达