School of Pharmacy, Bharat Institute of Technology, Meerut-250 005 (UP) India.
Med Chem. 2012 Nov;8(6):1099-107. doi: 10.2174/1573406411208061099.
The Benzothiadiazine derivatives have been regarded as a novel class of HCV genotype 1 polymerase inhibitors. To explore the relationship between the structures of substituted Benzothiadiazine derivatives and their inhibitory activities against HCV, 3D-QSAR and molecular docking studies were performed on a dataset of ninty-eight compounds. The 3D-QSAR models resulted from seventy-eight molecules in the training set gave q(2) value of 0.81 and a test set of twenty compounds, gave predictive r(2) value of 0.94. 3D-QSAR model generated from kNN-MFA along with the docking binding structures provided enough information about the structural requirements for better activity. The results can serve as a useful guideline to design novel HCV genotype 1 inhibitors with better potencies.
苯并噻二嗪衍生物已被视为新型 HCV 基因 1 聚合酶抑制剂。为了探索取代苯并噻二嗪衍生物的结构与其对 HCV 的抑制活性之间的关系，对 98 种化合物数据集进行了 3D-QSAR 和分子对接研究。来自训练集中的 78 种分子的 3D-QSAR 模型得到 q（2）值为 0.81，而 20 种化合物的测试集得到预测 r（2）值为 0.94。沿 3D-QSAR 模型生成的 kNN-MFA 与对接结合结构一起提供了足够的信息，以了解结构要求，从而获得更好的活性。这些结果可以作为设计新型 HCV 基因 1 抑制剂的有用指南，以提高其效力。
