Molecular modelling studies atom based of 3-bromo-4-(1-h-3-indolyl)-2, 5-dihydro-1h-2, 5-pyrroledione derivatives antibacterial activity against Staphylococcus aureus 

By M. C. Sharma, Smita Sharma, D. V. Kohli, S. C. Chaturvedi 


A three dimensional quantitative structure-activity relationship study using the atom  based 3D QSAR analysis of 3-Bromo-4-(1-H-3-Indolyl)-2,5-Dihydro-1H-2,5-Pyrroledione derivatives had been undertaken with an aim to develop potent antibacterial agent using Schrödinger Software (Maestro8.5) on Linux operating system. The novel Three-Dimensional QSAR (3D-QSAR) study based on the principle of the alignment of pharmacophoric features by PHASE module of Schrodinger suite has been carried out on the same set of inhibitors. Statistically significant 3D (r2=0.9057) QSAR models were generated using 37 molecules in the training set and 12 molecules in the test set. 


Key Words : 3D QSAR, PHASE, atom based, antibacterial, Staphylococcus aureus.


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