Coronavirus Disease-2019 (COVID-19), a viral disease caused by severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) was declared a global pandemic by WHO in 2020. In this scenario, SARS-CoV-2 main protease (COVID-19 M^pro), an enzyme mainly involved in viral replication and transcription is identified as a crucial target for drug discovery. Traditionally used medicinal plants contain a large amount of bioactives and pave a new path to develop drugs and medications for COVID-19. The present study was aimed to examine the potential of Emblica officinalis (amla), Phyllanthus niruri Linn. (bhumi amla) and Tinospora cordifolia (giloy) bioactive compounds to inhibit the enzymatic activity of COVID-19 M^pro. In total, 96 bioactive compounds were selected and docked with COVID-19 M^pro and further validated by molecular dynamics study. From the docking and molecular dynamics study, it was revealed that the bioactives namely amritoside, apigenin-6-C-glucosyl7-O-glucoside, pectolinarin and astragalin showed better binding affinities with COVID-19 M^pro. Drug-likeness, ADEMT and bioactivity score prediction of best drug candidates were evaluated by DruLiTo, pkCSM and Molinspiration servers, respectively. Overall, the in silico results confirmed that the validated bioactives could be exploited as promising COVID-19 M^pro inhibitors.

2019 年冠状病毒病 (COVID-19) 是由严重急性呼吸系统综合症冠状病毒 2 (SARS-CoV-2) 引起的病毒性疾病，2020 年被世界卫生组织宣布为全球大流行病。在这种情况下，SARS-CoV-2 主要蛋白酶(COVID-19 M ^pro )，一种主要参与病毒复制和转录的酶被确定为药物发现的关键靶点。传统上使用的药用植物含有大量的生物活性物质，为开发针对 COVID-19 的药物和药物铺平了道路。本研究旨在检验余甘子 ( amla )、Phyllanthus niruri Linn 的潜力。(bhumi amla) 和Tinospora cordifolia (giloy) 生物活性化合物抑制 COVID-19 M ^pro的酶活性. 总共选择了 96 种生物活性化合物并与 COVID-19 M ^pro对接，并通过分子动力学研究进一步验证。通过对接和分子动力学研究，揭示了生物活性物质，即amritoside、apigenin-6-C-glucosyl7-O-glucoside、pectolinarin和astragalin与COVID-19 M ^pro具有更好的结合亲和力。最佳候选药物的药物相似性、ADEMT 和生物活性评分预测分别由 DruLiTo、pkCSM 和 Molinspiration 服务器进行评估。总体而言，计算机模拟结果证实，经过验证的生物活性物质可以用作有前途的 COVID-19 M ^pro抑制剂。