芦丁化合物抗凋亡蛋白(肿瘤坏死因子、Caspase-3、NF-Kappa-B、P53、胶原酶、一氧化氮合酶、细胞色素C)的硅基分子对接研究

P. Jayameena, K. Sivakumari, K. Ashok, S. Rajesh
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引用次数: 5

摘要

芦丁作为一种类黄酮化合物,含有多种具有抗肿瘤特性的类黄酮。因此,本研究旨在通过AutoDock软件将芦丁化合物与TNF、Caspase-3、NF-Kappa-B、P53、胶原酶、一氧化氮合酶、细胞色素C等凋亡蛋白进行对接。对接得分最高的是一氧化氮合酶(-3.68 kcal/mol),其次是肿瘤坏死因子(-3.22 kcal/mol)、Caspase-3 (-2.95 kcal/mol)、胶原酶(-2.47 kcal/mol)、细胞色素C (-2.31 kcal/mol)、NF-kappa-B (-1.8 kcal/mol)和P53 (-0.32 kcal/mol)。Log P值和较低的氢键计数,证实了芦丁化合物在受体活性位点的结合能力。潜在的候选药物可以通过湿实验室研究进一步验证其适当的功能。
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In Silico Molecular Docking Studies of Rutin Compound against Apoptotic Proteins (Tumor Necrosis Factor, Caspase-3, NF-Kappa-B, P53, Collagenase, Nitric Oxide Synthase and Cytochrome C)
Rutin as a flavonoid compound contains many flavonoids having antitumor properties. Therefore, the present study was aimed to dock rutin compound with apoptotic proteins like TNF, Caspase-3, NF-Kappa-B, P53, Collagenase, Nitric Oxide Synthase and Cytohrome C by AutoDock software. The docking scores were highest in Nitric oxide synthase (-3.68 kcal/mol) followed by Tumor Necrosis Factor (-3.22 kcal/mol), Caspase-3 (-2.95 kcal/mol), Collagenase (-2.47 kcal/mol), Cytochrome C (-2.31 kcal/mol), NF-kappa-B (-1.8 kcal/mol) and P53 (-0.32 kcal/mol). The Log P value and lower hydrogen bond counts, confirming the ability of rutin compound for binding at the active sites of the receptor was determined by the in silico method. The potential drug candidate can further be validated by wet lab studies for its proper function.
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