Molecular design and theoretical calculations of new 1,3-dioxoisoindoline derivatives as potential antiepileptic drugs
DOI:
https://doi.org/10.60988/p.v37i2S.209Keywords:
dioxoisoindoline derivatives; molecular docking; DFT study; epilepsy; antiepileptic drugsAbstract
This study aimed at identifying alternative therapeutic agents for epilepsy syndromes, with a focus on compounds that may attenuate seizure activity. A theoretical chemical approach was employed in order to assess the potential of dioxoisoindoline derivatives, by utilizing molecular docking techniques so as to explore ligand–protein interactions relevant to epileptogenesis. Several derivatives have demonstrated notable binding affinities toward proteins implicated in the pathophysiology of the disorder. Density functional theory (DFT) calculations were conducted in order to evaluate the electronic properties of the candidate molecules, particularly those derivatives subject to structural constraints or regulatory bans. Additionally, the suitability of these compounds as drug candidates was assessed by using Lipinski’s Rule of Five and predictive similarity metrics. The resulting data indicate that the molecular weight, the partition coefficient (log P), the hydrogen bond donors, and the hydrogen bond acceptors of the evaluated molecules fall within acceptable pharmacokinetic thresholds. Taken together, these findings underscore the need for novel antiepileptic therapies and offer a preliminary appraisal of dioxoisoindoline derivatives as promising candidates for further investigation.
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