Theoretical approach using DFT and muscle relaxant effects of 5-Chloroisatin Derivatives

Abstract

A new series of 5-Chloroisatin derivatives were synthesied and characterises with different characterization methods such as 1H-NMR and13C-NMR spectroscopy, and then tested for their myorelaxant activity. Computational investigations of the compounds 1a-3a, 2b and 4b on the muscle-relaxing effects performance were performed by using the DFT method with B3LYP functional. The result of descriptors calculation revealed that the theoretical approach was in good agreement with the reported experimental data.