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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