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

[ Vol. 8 , Issue. 6 ]

Author(s):

Vaishali M. Patil, Satya Prakash Gupta, Subeer Samanta and Neeraj Masand   Pages 1099 - 1107 ( 9 )

Abstract:


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

Affiliation:

Department of Pharmacy, L L R M Medical College, Meerut-250 001 (UP) India.



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