Garg Saksham, Anand Ashutosh, Lamba Yash, Roy Arpita
Department of Biotechnology, Delhi Technological University, Delhi, India.
Cluster Innovation Center, University of Delhi, Delhi, India.
Vegetos. 2020;33(4):766-781. doi: 10.1007/s42535-020-00162-1. Epub 2020 Oct 16.
Presently world is on a war with the novel coronavirus and with no immediate treatments available the scourge caused by the SARS-CoV-2 is increasing day by day. A lot of researches are going on for the potential drug candidate that could help the healthcare system in this fight. Plants are a natural data bank of bioactive compounds. Many phytochemicals are being studied for various ailments including cancer, bacterial and viral infections, etc. The present study aims to screen 38 bioactive compounds from 5 selected plants viz., , , , and against SARS-CoV-2. Lipinski's rule was taken as the foundation for initial screening. Shortlisted compounds were subjected to molecular docking study with M receptor present in SARS-CoV-2. The study identified that gedunin, epoxyazadiradione, nimbin and ginsenosides have potential to inhibit M activity and their binding energies are - 9.51 kcal/mol, - 8.47 kcal/mol, - 8.66 kcal/mol and - 9.63 kcal/mol respectively. Based on bioavailability radar studies gedunin and epoxyazadiradione are the two most potent compounds which are used for molecular dynamics simulation studies. Molecular dynamics studies showed that gedunin is more potent than epoxyazadiradione. To find the effectiveness and to propose the exact mechanism, in-vitro studies can be further performed on gedunin.
目前，世界正在与新型冠状病毒作斗争，由于没有立即可用的治疗方法，由严重急性呼吸综合征冠状病毒2（SARS-CoV-2）引起的灾难日益加剧。许多研究正在寻找潜在的候选药物，以帮助医疗系统进行这场战斗。植物是生物活性化合物的天然数据库。许多植物化学物质正在针对各种疾病进行研究，包括癌症、细菌和病毒感染等。本研究旨在从5种选定的植物中筛选38种生物活性化合物，即[此处原文缺失植物名称]，以对抗SARS-CoV-2。以Lipinski规则为基础进行初步筛选。将入围的化合物与SARS-CoV-2中存在的M受体进行分子对接研究。研究发现，格杜宁、环氧印楝二酮、印楝素和人参皂苷有抑制M活性的潜力，它们的结合能分别为-9.51千卡/摩尔、-8.47千卡/摩尔、-8.66千卡/摩尔和-9.63千卡/摩尔。基于生物利用度雷达研究，格杜宁和环氧印楝二酮是两种最有效的化合物，用于分子动力学模拟研究。分子动力学研究表明，格杜宁比环氧印楝二酮更有效。为了确定其有效性并提出确切机制，可以对格杜宁进一步进行体外研究。
