Insilco Data evaluation of Anti-oxidant Molecules in Talinumtriangulare using Molecular Docking Studies

Abstract:
Cerebral ischemia is the main cause of neurodegeneration defined by steady deterioration of central nervous system structure and functions. Talinumtriangualre (water leaf) reported to be a potential treatment for cerebral ischemia due to its anti-oxidant activity. This data set consists of 23 ligand molecules of Talinumtriangulareretrieved 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 data encouraged us to recognize the interaction of this compound with the active site of selected antioxidant molecules. In silico data measurement showed that 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 molecule 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.

摘要：脑缺血是引发神经退行性病变的主要病因，此类病变以中枢神经系统结构与功能的进行性退化为核心特征。锥花土人参（Talinum triangulare，俗称水叶）因其抗氧化活性，被证实具有治疗脑缺血的潜在应用价值。本数据集包含从PubChem数据库中检索得到的23种锥花土人参配体分子，并对其开展了分子对接预实验；后续采用AutoDock PyRx软件完成了进一步的分子对接研究。针对所选配体在过氧化氢酶、超氧化物歧化酶、谷胱甘肽相关抗氧化活性中的检测数据，证实了此类化合物与所选抗氧化分子活性位点之间的特异性相互作用。计算机模拟（in silico）数据分析结果显示，在23种候选化合物中，菊苣酸、橙皮苷、芦丁与迷迭香酸这4种化合物与所有抗氧化活性相关靶标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精准预测小分子与蛋白质之间的相互作用关系，从而明确小分子在靶标蛋白活性位点的作用机制。