QSAR analysis and molecular docking study of pyrrolo- and pyridoquinolinecarboxamides with diuretic activity

The aim. aim of the study was to reveal QSAR and ascertain possible mechanism action via docking in row tricyclic quinoline derivatives with diuretic activity.
 Materials methods. Pyrrolo- pyridoquinolinecarboxamides proven activity were involved study. Molecular descriptors calculated using HyperChem GRAGON software, models built BuildQSAR software. For receptor-oriented flexible docking, Autodock 4.2 software package used.
 Results. Multivariate linear on two datasets quinolinecarboxamides: Vol = a∙X1 + b∙X2 c∙X3 d, where – volume daily produced urine rats, Xi molecular descriptor. analysis showed that is determined by geometric spatial structure molecules, logP, energy values, RDF- 3D-MoRSE-descriptors. Based upon internal external validation models, most informative two-parameter model 3а proposed. Docking data high affinity lead compounds carbonic anhydrase II.
 Conclusions. revealed increases increase value refractivity, dipole moment decrease volume, surface area, polarization molecules. Increase values such as bonds energy, core-core interaction, highest occupied orbital results higher diuresis; hydration leads activity. calculation, proposed be inhibition.
 are useful for in-depth quinolines could a theoretical basis de novo-design new diuretics