3D-QSAR and Docking Studies on a Series of Benzothiadiazine Derivatives as Genotype 1 HCV Polymerase Inhibitors

Author(s): Vaishali M. Patil, Satya Prakash Gupta, Subeer Samanta, Neeraj Masand.

Journal Name: Medicinal Chemistry

Volume 8 , Issue 6 , 2012

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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.

Keywords: Benzothiadiazine derivatives, kNN MFA, Docking, Anti-HCV agents

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Article Details

Year: 2012
Page: [1099 - 1107]
Pages: 9
DOI: 10.2174/1573406411208061099
Price: $58

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