Theoretical calculations and molecular design of novel dioxoisoindoline derivatives as anticonvulsant agents

Abstract

Our study discusses the need for the development of alternative treatments for antiepileptic drugs. It proposes a theoretical chemical study using dioxoisoindoline derivatives and molecular docking in order to find potential alterna¬tive drugs. Three compounds (S1, S3, and S4) exhibited distinct activity against specific proteins related to epilepsy treatment. Our study also describes a DFT study that analysed the energy levels of the derivatives. Furthermore, we employed Lipinski’s rule and drug likeness predictions in order to assess the suitability of the derivatives as medicines. The results indicate that the molecular mass, log P, hydrogen bonding donors, and acceptors of the compounds fall within acceptable ranges. Overall, our study emphasizes the importance of finding new treatments for epilepsy, and presents a preliminary investigation into the potential of dioxoisoindoline derivatives.