S. Marganakop, R. Kamble, M. Sannaikar
Jan 1, 2022
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Influential Citations
4
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Quality indicators
Journal
Journal of Molecular Structure
Abstract
Abstract Novel quinoline containing 3-piperazin-1-yl-benzo[d]isothiazole 4a and 4b and 3-piperidin-4-yl-benzo[d]isoxazoles 5c were synthesized and characterized by spectral, single crystal XRD and DFT studies. Hirshfeld surface, electrostatic potential maps were obtained respectively from SCXRD and DFT studies. These compounds were analysed for in vitro antimicrobial activity and correlated with energy difference (ΔE) HOMO and LUMO energy levels obtained from DFT and were correlated with ΔE of standard drug to explain the activity. Further the antimicrobial activity was corroborated by docking against various target enzymes. The present work provided some hints for developing novel antimicrobial quinoline derivatives.