Nargotra, Amit and Sharma, Sujata and Koul, Jawahir Lal and Sangwan, Pyare Lal and Khan, Inshad Ali and Kumar, Ashwani and Taneja, Subhash Chander and Koul, Surrinder (2009) Quantitative structure activity relationship (QSAR) of piperine analogsfor bacterial NorA efflux pump inhibitors. European Journal of Medicinal Chemistry, 44 (10). pp. 4128-4135. ISSN 02235234

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Quantitative structure activity relationship (QSAR) analysis of piperine analogs as inhibitors of efflux pump NorA from Staphylococcus aureus has been performed in order to obtain a highly accurate model enabling prediction of inhibition of S. aureus NorA of new chemical entities from natural sources as well as synthetic ones. Algorithm based on genetic function approximation method of variable selection in Cerius2 was used to generate the model. Among several types of descriptors viz., topological, spatial, thermodynamic, information content and E-state indices that were considered in generating the QSAR model, three descriptors such as partial negative surface area of the compounds, area of the molecular shadow in the XZ plane and heat of formation of the molecules resulted in a statistically significant model with r2

Item Type: Article
Subjects: Chemical Sciences
Depositing User: Mr. Amit Nargotra
Date Deposited: 02 Jan 2012 12:04
Last Modified: 02 Jan 2012 12:04

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