Department of Biotechnology, Koneru Lakshmaiah Education Foundation (Deemed to be University), Green Fields, Vaddeswram, Andhra Pradesh, 522502, India.
Cell Therapy Lab, University of Maryland Medical Center (UMMC), 22 South Greene Street, Baltimore, MD, 21201, USA.
Cell Biochem Biophys. 2024 Dec;82(4):3383-3393. doi: 10.1007/s12013-024-01421-7. Epub 2024 Jul 20.
Studies on the bioactive phytochemicals found in traditional medicinal plants are growing. This study focuses on Rauvolfia tetraphylla L. and its unique bioactive chemical composition. Previous research has demonstrated the plant's antimicrobial properties due to this composition. In this study, however, we also aim to investigate the antiviral properties of the plant. Rauvolfia tetraphylla L. has long been used for medicinal purposes. It is primarily located in Mexico, Central America, the West Indies, and northern South America. Along with checking out its in-silico SARS-CoV-2 activity, current work also evaluates the leaf extracts qualitative phytochemical, antioxidant, and cytotoxicity properties. While several conventional procedures were employed in the bio active compounds and phytochemical study that identified multiple phytochemicals, compounds derived from plants will be the most effective substitution with unfavorable side effects. The focus of this work is on in silico analysis, which determines the experimental plants activity against SARS-CoV-2 using molecular docking and pharmacokinetic analysis. We identified 20 phytochemical compounds from the GC-MS data of the plant, out of these 12 compounds failed to meet ADMET properties and the remaining 8 compounds passed TOPKAT Ames Mutagenicity. These compounds were docked against one important protein 3CLpro (PDB ID: 7DPV) that is implicated in the development of SARS-CoV-2. Docking studies have demonstrated binding results with maximum score and three compounds showed promising results. The results of this study highlighted the potential efficacy of (E,E,E,E,E,E)-()-2,6,10,15,19,23-hexamethyltetracosa-1,6,10,14,18,22-hexaen-3-ol, α-Tocospiro A, and α-Tocopherol. Furthermore, a thorough examination of the in-silico data indicates that the leaf has the potential to be a powerful source of medication and an efficient therapy in the future.
对传统药用植物中生物活性植物化学物质的研究正在增加。本研究专注于罗芙木及其独特的生物活性化学成分。由于这种成分，先前的研究已经证明了该植物的抗菌特性。然而，在本研究中，我们还旨在研究该植物的抗病毒特性。罗芙木（Rauvolfia tetraphylla L.）长期以来一直被用于药用目的。它主要分布在墨西哥、中美洲、西印度群岛和南美洲北部。除了检查其针对 SARS-CoV-2 的计算机模拟活性外，目前的工作还评估了叶提取物的定性植物化学、抗氧化和细胞毒性特性。虽然在生物活性化合物和植物化学研究中使用了几种常规程序来鉴定多种植物化学物质，但植物来源的化合物将是最有效的替代品，且副作用较小。这项工作的重点是计算机模拟分析，该分析使用分子对接和药代动力学分析来确定实验植物对 SARS-CoV-2 的活性。我们从植物的 GC-MS 数据中鉴定出 20 种植物化学化合物，其中 12 种化合物不符合 ADMET 特性，其余 8 种化合物通过 TOPKAT Ames 致突变性测试。这些化合物与一个重要的蛋白 3CLpro（PDB ID：7DPV）对接，该蛋白与 SARS-CoV-2 的发展有关。对接研究表明，这些化合物与最大得分结合，并显示出三种化合物具有有希望的结果。这项研究的结果强调了 (E,E,E,E,E,E)-()-2,6,10,15,19,23-六甲基二十四碳-1,6,10,14,18,22-六烯-3-醇、α-托考螺 A 和 α-生育酚的潜在功效。此外，对计算机模拟数据的全面检查表明，该叶有可能成为未来强大的药物来源和有效的治疗方法。
