In order to explore the interactions between @entity4212 and @entity7895 , in silico methodologies such as docking and 3D-QSAR were performed. CoMFA and CoMSIA analyses were done using ligand based and receptor guided alignment schemes. Validation statistics include leave-one-out cross-validated R(2) (q(2)), internal prediction parameter by progressive scrambling (Q(*2)), external prediction with test set. They show that models derived from this study are quite robust. Ligand based CoMFA (q(2) = 0.747, Q(*2) = 0.639, r(pred)(2)=0.802) and CoMSIA model (q(2) = 0.810, Q(*2) = 0.676, r(pred)(2)=0.785) were developed using atom by atom matching. Receptor guided CoMFA (q(2) = 0.712, Q(*2) = 0.497, r(pred)(2) = 0.841) and for CoMSIA (q(2) = 0.805, Q(*2) = 0.589, r(pred)(2) = 0.937) models were developed by docking of highly active @entity19317 into the proposed NBD ( @entity377 binding domain) of @entity7895 . The 3D-QSAR models generated here predicted that hydrophobic and steric parameters are important for activity toward @entity7895 . Our studies indicate the important @entity535 in NBD crucial for binding in accordance with the previous results. This site forms a hydrophobic site. Since @entity3088 have potential without @entity137 , we propose to inspect this hydrophobic site including @entity2734 1043 and @entity2574 1049 should be considered for future inhibitor design.

Docking and 3D-QSAR (quantitative structure activity relationship) studies of XXXX , the potent inhibitors of p-glycoprotein targeting the @entity377 binding domain.

@entity19317 :: ('MESH:C043562', 'Chemical') :: ['flavone'] @entity137 :: ('MESH:D064420', 'Disease') :: ['toxicity'] @entity535 :: ('CHEBI:33704', 'Chemical') :: ['amino acid'] @entity4212 :: ('MESH:D047309', 'Chemical') :: ['flavones'] @entity377 :: ('CHEBI:36976', 'Chemical') :: ['nucleotide'] @entity2734 :: ('CHEBI:17196', 'Chemical') :: ['Asn'] @entity3088 :: ('MESH:D005419', 'Chemical') :: ['flavonoids'] @entity7895 :: ('283871', 'Gene') :: ['P-gp'] @entity2574 :: ('CHEBI:22660', 'Chemical') :: ['Asp']
@entity4212 :: (MESH:D047309,Chemical) :: ['flavones']
