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Quantitative structure activity relationship (QSAR) of piperine analogsfor bacterial NorA efflux pump inhibitors

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Title Quantitative structure activity relationship (QSAR) of piperine analogsfor bacterial NorA efflux pump inhibitors
 
Creator Nargotra, Amit
Sharma, Sujata
Koul, Jawahir Lal
Sangwan, Pyare Lal
Khan, Inshad Ali
Kumar, Ashwani
Taneja, Subhash Chander
Koul, Surrinder
 
Subject Chemical Sciences
 
Description 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
 
Date 2009
 
Type Article
PeerReviewed
 
Format application/pdf
 
Identifier http://iiim.csircentral.net/325/1/10.1016j.ejmech.2009.05.004.pdf
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
 
Relation http://dx.doi.org/10.1016/j.ejmech.2009.05.004
http://iiim.csircentral.net/325/