SCXRD, DFT and molecular docking based structural analyses towards novel 3-piperazin-1-yl-benzo[d]isothiazole and 3-piperidin-4-yl-b enzo[d]isoxazoles appende d to quinoline as pharmacological agents

Novel quinoline containing 3-piperazin-1-yl-benzo[d]isothiazole 4a and 4b and 3-piperidin-4-ylbenzo[d]isoxazole 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 (Delta E) between HOMO and LUMO energy levels obtained from DFT and correlated with Delta E 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. (C) 2021 Published by Elsevier B.V.