Three-dimensional quantitative structure activity relationship approach series of 3-Bromo-4-(1-H-3-Indolyl)-2, 5-Dihydro-1H-2, 5- Pyrroledione as antibacterial agents

Abstract

The use of quantitative structure–activity relationships, since its advent, has become<br />increasingly helpful in understanding many aspects of biochemical interactions in drug research.<br />This approach was utilized to explain the relationship of structure with biological activity of<br />antibacterial. For the development of new fungicides against, the quantitative structural–activity<br />relationship (QSAR) analyses for fungicidal activities of Pyrroledione Derivatives were carried<br />out using multiple linear regression (MLR) Quantitative structure–activity relationship (QSAR)<br />analysis was performed on a series of 3-Bromo-4-(1-H-3-Indolyl)-2, 5-Dihydro-1H-2, 5-<br />Pyrroledione Derivatives.QSAR investigations were based on Hansch's extra thermodynamic<br />multi-parameter approach. QSAR investigations reveal that steric and electrostatic interactions<br />are primarily responsible for enzyme–ligand interaction. These studies produced good predictive<br />models and give statistically significant correlations of selective COX-2 inhibitory with physical<br />property, connectivity and conformation of molecule. Also when available COX-1 inhibitory<br />data was analyzed with descriptors obtained from chem. Office 2007, partial charge descriptor,<br />van der Waal's surface area and solvation energy gave statistically significant results. The results<br />obtained by combining these methodologies give insights into the key features for designing<br />more potent analogs antibacterial.