The COVID-19 has now been declared a global pandemic by the World Health Organization. No approved drug is currently available; therefore, an urgent need has been developed for any antiviral therapy for COVID-19. Main protease 3CL^pro of this novel Coronavirus (SARS-CoV-2) play a critical role in the disease propagation, and hence represent a crucial target for the drug discovery. Herein, we have applied a bioinformatics approach for drug repurposing to identify the possible potent inhibitors of SARS-CoV-2 main proteases 3CL^pro (6LU7). In search of the anti-COVID-19 compound, we selected 145 phyto-compounds from Kabasura kudineer (KK), a poly-herbal formulation recommended by AYUSH for COVID-19 which are effective against fever, cough, sore throat, shortness of breath (similar to SARS-CoV2-like symptoms). The present study aims to identify molecules from natural products which may inhibit COVID-19 by acting on the main protease (3CL^pro). Obtained results by molecular docking showed that Acetoside (−153.06), Luteolin 7 -rutinoside (−134.6) rutin (−133.06), Chebulagic acid (−124.3), Syrigaresinol (−120.03), Acanthoside (−122.21), Violanthin (−114.9), Andrographidine C (−101.8), myricetin (−99.96), Gingerenone -A (−93.9), Tinosporinone (−83.42), Geraniol (−62.87), Nootkatone (−62.4), Asarianin (−79.94), and Gamma sitosterol (−81.94) are main compounds from KK plants which may inhibit COVID-19 giving the better energy score compared to synthetic drugs. Based on the binding energy score, we suggest that these compounds can be tested against Coronavirus and used to develop effective antiviral drugs.

世界卫生组织现已宣布COVID-19为全球大流行病。当前没有批准的药物；因此，迫切需要针对COVID-19的任何抗病毒治疗。这种新型冠状病毒（SARS-CoV-2）的主要蛋白酶3CL ^pro在疾病传播中起关键作用，因此代表了药物发现的关键目标。在这里，我们已应用生物信息学方法进行药物再利用，以确定可能的SARS-CoV-2主要蛋白酶3CL ^pro的有效抑制剂。（6LU7）。为了寻找抗COVID-19的化合物，我们从Kabasura kudineer（KK）中选择了145种植物化合物，这是AYUSH推荐用于COVID-19的多草药配方，可有效抵抗发烧，咳嗽，喉咙痛，呼吸急促（类似于SARS-CoV2症状）。本研究旨在鉴定天然产物中的分子，这些分子可能通过作用于主要蛋白酶（3CL ^pro）。通过分子对接获得的结果表明，醋苷（−153.06），木犀草素7-芸香苷（−134.6）芦丁（−133.06），石蒜酸（−124.3），丁香三醇（−120.03），棘皮苷（−122.21），紫罗兰色（−114.9） ），穿心莲啶C（−101.8），杨梅素（−99.96），生姜酮-A（−93.9），替诺泊酮（−83.42），香叶醇（−62.87），Nootkatone（−62.4），Asarianin（−79.94）和伽马谷固醇（−81.94）是来自KK植物的主要化合物，与合成药物相比，它们可能抑制COVID-19的能量得分更高。根据结合能评分，我们建议可以对这些化合物进行抗冠状病毒测试，并用于开发有效的抗病毒药物。