Nallusamy Saranya, Mannu Jayakanthan, Ravikumar Caroline, Angamuthu Kandavelmani, Nathan Bharathi, Nachimuthu Kumaravadivel, Ramasamy Gnanam, Muthurajan Raveendran, Subbarayalu Mohankumar, Neelakandan Kumar
Department of Plant Molecular Biology and Bioinformatics, Tamil Nadu Agricultural University, Coimbatore, India.
Department of Plant Biotechnology, Tamil Nadu Agricultural University, Coimbatore, India.
Front Pharmacol. 2021 Jul 8;12:667704. doi: 10.3389/fphar.2021.667704. eCollection 2021.
Severe Acute Respiratory Syndrome Corona Virus 2 (SARS-CoV-2) being a causative agent for global pandemic disease nCOVID'19, has acquired much scientific attention for the development of effective vaccines and drugs. Several attempts have been made to explore repurposing existing drugs known for their anti-viral activities, and test the traditional herbal medicines known for their health benefiting and immune-boosting activity against SARS-CoV-2. In this study, efforts were made to examine the potential of 605 phytochemicals from 37 plant species (of which 14 plants were endemic to India) and 139 antiviral molecules (Pubchem and Drug bank) in inhibiting SARS-CoV-2 multiple protein targets through a virtual screening approach. Results of our experiments revealed that SARS-CoV-2 M shared significant disimilarities against SARS-CoV M and MERS-CoV M indicating the need for discovering novel drugs. This study has screened the phytochemical cyanin () which may exhibit broad-spectrum inhibitory activity against main proteases of SARS-CoV-2, SARS-CoV and MERS-CoV with binding energies of (-) 8.3 kcal/mol (-) 8.2 kcal/mol and (-) 7.7 kcal/mol respectively. Amentoflavone, agathisflavone, catechin-7-o-gallate and chlorogenin were shown to exhibit multi-target inhibitory activity. Further, aree reported as potential sources of phytochemicals for combating nCOVID'19. More interestingly, this study has highlighted the anti-viral properties of the traditional herbal formulation "Kabasura kudineer" recommended by AYUSH, a unit of Government of India. Short listed phytochemicals could be used as leads for future drug design and development. Genomic analysis of identified herbal plants will help in unraveling molecular complexity of therapeutic and anti-viral properties which proffer lot of chance in the pharmaceutical field for researchers to scout new drugs in drug discovery.
严重急性呼吸综合征冠状病毒2（SARS-CoV-2）作为全球大流行疾病新冠肺炎（COVID-19）的病原体，在有效疫苗和药物的研发方面受到了广泛的科学关注。人们已经进行了多次尝试，探索重新利用已知具有抗病毒活性的现有药物，并测试以其有益健康和增强免疫力的活性而闻名的传统草药对SARS-CoV-2的作用。在这项研究中，我们通过虚拟筛选方法，努力研究来自37种植物（其中14种植物为印度特有）的605种植物化学物质和139种抗病毒分子（来自Pubchem和Drug bank）对SARS-CoV-2多个蛋白质靶点的抑制潜力。我们的实验结果表明，SARS-CoV-2的M蛋白与SARS-CoV的M蛋白和中东呼吸综合征冠状病毒（MERS-CoV）的M蛋白存在显著差异，这表明需要发现新型药物。本研究筛选出了植物化学物质花青素（），它可能对SARS-CoV-2、SARS-CoV和MERS-CoV的主要蛋白酶具有广谱抑制活性，结合能分别为（-）8.3千卡/摩尔、（-）8.2千卡/摩尔和（-）7.7千卡/摩尔。穗花杉双黄酮、贝壳杉黄酮、儿茶素-7-O-没食子酸酯和绿原酸显示出多靶点抑制活性。此外，已报道它们是对抗新冠肺炎的植物化学物质的潜在来源。更有趣的是，这项研究突出了印度政府部门阿育吠陀推荐的传统草药配方“卡巴萨拉苦地那”的抗病毒特性。筛选出的植物化学物质可作为未来药物设计和开发的先导。对已鉴定草药植物的基因组分析将有助于揭示其治疗和抗病毒特性的分子复杂性，这为研究人员在药物发现中寻找新药提供了很多机会。
