Synthesis, computational, hepatoprotective, antituberculosis and molecular docking studies of some coumarin derivatives

In this work, the coumarin thioether derivatives ( CS1–CS5 ) were synthesised by S N 2 reaction and structural characterization was assessed through IR, NMR and HRMS spectroscopy. Quantum chemical parameters, theoretical IR spectra and molecular electrostatic potential were assessed using DFT investigations. The antimycobacterial activity profile against Mycobacterium tuberculosis was determined, compounds CS1 and CS2 showed good and similar inhibition with MIC value of 1.6 µg/mL, while the remaining coumarin conjugates exhibited significant potency with MIC values ranging from 25 to 50 µg/mL. The synthesised thioethers were also tested for hepatoprotective activity, with the results revealing that compound CS4 emerged as a most effective hepatoprotective agent by exhibiting cell viability greater than 90%, while other compounds had only moderate protective activity. In addition, the TNF-α receptor was used in a molecular docking study.