针对马来布鲁线虫谷胱甘肽-S-转移酶蛋白的类先导化合物分子的虚拟筛选与对接
Virtual screening and docking of lead like molecules against Glutathione-S-Transferase protein from Brugia malayi.
作者信息
Venkata Satya Chekkara Siva Prasad, Ranjan Kumar Priya
机构信息
Department of Biotechnology, IMS Engineering College, Ghaziabad, Uttar Pradesh-201009, India.
出版信息
Bioinformation. 2018 Dec 31;14(9):554-559. doi: 10.6026/97320630014554. eCollection 2018.
Glutathione-S-transferase(s) (GST) is an important chemotherapeutic target in lymphatic filarasis caused by and . It has been playing an important role as major detoxification enzyme and help in intracellular transportation of hydrophobic substrates. Therefore, it is of interest to screen GST from Brugia malayi with millions of known ligands at the ZINC database using AUTODOCK for the identification of potential inhibitors with improved binding characteristics. We report two potent inhibitors ZINC00179016 and ZINC08385519 which are the molecules of pyrrolidinedione and benzimidazole families respectively as potential inhibitors of GST from Brugia malayi with suitable binding properties.
谷胱甘肽 - S - 转移酶（GST）是由[具体病因未给出]引起的淋巴丝虫病中的一个重要化疗靶点。它作为主要的解毒酶发挥着重要作用，并有助于疏水性底物的细胞内运输。因此，利用AUTODOCK在ZINC数据库中对数百万种已知配体筛选马来布鲁线虫的GST，以鉴定具有改善结合特性的潜在抑制剂，这很有意义。我们报告了两种强效抑制剂ZINC00179016和ZINC08385519，它们分别是吡咯烷二酮和苯并咪唑家族的分子，作为具有合适结合特性的马来布鲁线虫GST的潜在抑制剂。
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