Dataset on Insilco evaluation of Anti-oxidant Molecules of Talinum triangulare in Cerebral Ischemic Disease using Molecular Docking Studies

Cerebral ischemia is the main cause of neurodegeneration defined by steady deterioration of central nervous system structure and functions. Talinum triangualre (water leaf) reported to be a potential treatment for cerebral ischemia due to its anti-oxidant activity. 23 ligand molecules of Talinum triangulare are retrieved from Pubchem database and subjected to docking studies. Further molecular docking studies are performed using Auto dock PyRx software. In the anti-oxidant activity by chosen ligands (catalase, Superoxide dismutase, Glutathione) the results encouraged us to recognize the interaction of this compound with the active site of selected antioxidant molecules. In silico measurement of Out of 23 candidates, four compounds Chicoric acid, Hesperidin, Rutin and Rosmatic acid displayed a higher binding affinity and least binding energy with the all the targets responsible for antioxidant activity. This In-silico technique can be used to predict a relationship between a small and a protein at the atomic level, in order to determine the actions of the small molecules in the active position of the target protein.

脑缺血（Cerebral ischemia）是引发中枢神经系统结构与功能进行性退化的神经退行性疾病的主要诱因。据报道，土人参（Talinum triangulare，俗称水叶菜（water leaf））凭借其抗氧化活性，具备治疗脑缺血的潜在潜力。本研究从Pubchem数据库中检索得到23种土人参来源的配体分子，并开展分子对接研究；后续对接实验采用AutoDock PyRx软件完成。针对所选配体——过氧化氢酶（Catalase）、超氧化物歧化酶（Superoxide dismutase）、谷胱甘肽（Glutathione）——的抗氧化活性相关实验结果显示，此类化合物可与目标抗氧化分子的活性位点发生相互作用，该结果为研究提供了有力支撑。计算机模拟（in silico）分析表明，在23个候选化合物中，菊苣酸（Chicoric acid）、橙皮苷（Hesperidin）、芦丁（Rutin）以及迷迭香酸（Rosmarinic acid，原文笔误为Rosmatic acid）这4种化合物与所有抗氧化活性相关靶点均表现出更高的结合亲和力与更低的结合能。该计算机模拟技术可在原子层面预测小分子与蛋白质的相互作用关系，进而明确小分子在靶蛋白活性位点的作用机制。