COVID-19 was a global pandemic in the year 2020. Several treatment options failed to cure the disease. Thus, plant-based medicines are becoming a trend nowadays due to their less side effects. Bioactive chemicals from natural sources have been utilised for centuries as treatment options for a variety of ailments. To find out the potent bioactive compounds to counteract COVID-19, we use systems pharmacology and cheminformatics. They use the definitive data and predict the possible outcomes. In this study, we collected a total of 72 phytocompounds from the medicinally important plants such as Garcinia mangostana and Cinnamomum verum, of which 13 potential phytocompounds were identified to be active against the COVID-19 infection based on Swiss Target Prediction and compound target network analysis. These phytocompounds were annotated to identify the specific human receptor that targets COVID-19-specific genes such as MAPK8, MAPK14, ACE, CYP3A4, TLR4 and TYK2. Among these, compounds such as smeathxanthone A, demethylcalabaxanthone, mangostanol, trapezifolixanthone from Garcinia mangostana and camphene from C. verum were putatively target various COVID-19-related genes. Molecular docking results showed that smeathxanthone A and demethylcalabaxanthone exhibit increased binding efficiency towards the COVID-19-related receptor proteins. These compounds also showed efficient putative pharmacoactive properties than the commercial drugs ((R)-remdesivir, favipiravir and hydroxychloroquine) used to cure COVID-19. In conclusion, our study highlights the use of cheminformatics approach to unravel the potent and novel phytocompounds against COVID-19. These phytocompounds may be safer to use, more efficient and less harmful. This study highlights the value of natural products in the search for new drugs and identifies candidates with great promise.

中文翻译：

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化学信息学和系统药理学方法揭示对抗 COVID-19 的潜在植物生物活性

2020 年，COVID-19 成为全球大流行病。多种治疗方案均未能治愈该疾病。因此，植物性药物因其副作用较小而成为当今的趋势。几个世纪以来，天然来源的生物活性化学物质一直被用作各种疾病的治疗选择。为了找出对抗 COVID-19 的有效生物活性化合物，我们使用系统药理学和化学信息学。他们使用明确的数据并预测可能的结果。在这项研究中，我们从藤黄和肉桂等重要药用植物中收集了总共 72 种植物化合物，根据瑞士目标预测和化合物目标网络分析，确定了其中 13 种潜在的植物化合物对 COVID-19 感染具有活性。 。这些植物化合物经过注释，可识别针对 COVID-19 特异性基因（例如 MAPK8、MAPK14、ACE、CYP3A4、TLR4 和 TYK2）的特定人类受体。其中，smeathxanthone A、demethylcalabaxanthone、mangostanol、来自Garcinia mangostana的 trapezifolixanthone和来自C. verum的莰烯等化合物被认为是针对各种与 COVID-19 相关的基因。分子对接结果表明，smeathxanthone A 和 demethylcalabaxanthone 对 COVID-19 相关受体蛋白的结合效率有所提高。这些化合物还显示出比用于治疗 COVID-19 的商业药物（(R)-瑞德西韦、法匹拉韦和羟氯喹）更高效的假定药物活性特性。总之，我们的研究强调使用化学信息学方法来揭示抗击 COVID-19 的有效且新颖的植物化合物。这些植物化合物使用起来可能更安全、更有效且危害更小。这项研究强调了天然产物在寻找新药中的价值，并确定了具有巨大前景的候选药物。