Synthesis of novel coumarin derivatives bearing dithiocarbamate moiety: An approach to microwave, molecular docking, Hirshfeld surface analysis, DFT studies and potent anti-microbial agents

摘要

Bacterial and fungal infections are the major effects to cause the numerous disorders in health. To overcome such disorders there will be needed to carry out the studies to find potent antimicrobial agents from many years. The titled compounds containing coumarin-dithiocarbamate hybrids have emerged as potential candidate to be useful as anti-microbial agents. Compound (3i) shows significant strong antimicrobial activity against all tested bacterial and fungal strains. These compounds have been synthesized under conventional as well as microwave irradiation methods. The structures of the desired compounds (3a-3l) were confirmed by spectral data (IR, H-1 NMR, C-13 NMR and MS). In addition, the structures of compounds 3a and 3e have been elucidated by single crystal X-ray diffraction technique, hirshfeld surface analysis and DFT studies. Further, molecular docking study has also been performed against 1AI9 enzyme of antifungal activity showed good binding interactions and is in agreement with the in vitro results. (C) 2018 Published by Elsevier B.V.