Department of Botany, Periyar University, Salem 636011, India.
Integrative Biology Division, International Centre for Genetic Engineering and Biotechnology (ICGEB), New Delhi 110067, India.
Molecules. 2022 Oct 17;27(20):6962. doi: 10.3390/molecules27206962.
The tracing of an alternative drug, Phytochemicals is a promising approach to the viral threats that have emerged over the past two years. Across the world, herbal medicine is a better solution against anti-viral diseases during pandemic periods. is an herbal plant, which has diverse bioactive compounds with anticancer, antioxidant, and anti-viral properties. The aim of the study was to isolate the compound by chromatography studies and functionalization by FT-IR, LC-MS, and NMR (C-NMR, H-NMR). As a result, the current work focuses on whether (S)-Goniathalamin and its analogue could act as natural anti-viral molecules for multiple target proteins viz., M, RdRp, and S, which are required for SARS-CoV-2 infection. Overall, 954 compounds were examined and the molecular-docking studies were performed on the maestro platform of Schrodinger software. Molecular-dynamics simulation studies were performed on two complex major compounds to confirm their affinity across 150 simulations. This research suggests that plant-based drugs have high levels of antiviral properties against coronavirus. However, more research is needed to verify its antiviral properties.
植物化学物质的追踪是一种有前途的方法，可以应对过去两年出现的病毒威胁。在全球范围内，草药是大流行期间对抗抗病毒疾病的更好解决方案。是一种草药植物，具有多种具有抗癌、抗氧化和抗病毒特性的生物活性化合物。该研究的目的是通过色谱研究和 FT-IR、LC-MS 和 NMR（C-NMR、H-NMR）的功能化来分离化合物。因此，目前的工作重点是（S）-Goniathalamin 及其类似物是否可以作为天然抗病毒分子，针对 SARS-CoV-2 感染所需的多个靶标蛋白 M、RdRp 和 S 发挥作用。总的来说，检查了 954 种化合物，并在 Schrodinger 软件的 Maestro 平台上对其进行了分子对接研究。对两种主要复杂化合物进行分子动力学模拟研究，以在 150 次模拟中确认它们的亲和力。这项研究表明，植物类药物对冠状病毒具有高水平的抗病毒特性。然而，需要进一步的研究来验证其抗病毒特性。
