A DFT Study of Cenobamate and Its New Isomers as an Effective Medical Treatment for Epilepsy Medications


  • Faeq A. AL-Temimei Department of Physics, College of Sciences, University of Kufa
  • Shaymaa Awad Kadhim Department of Physics, College of Sciences, University of Kufa
  • Naeema Hadi Ali Department of Physics, College of Sciences, University of Kufa




DFT, B3LYP, cenobamate, isomers, activity


Many anti-epileptic drugs use cenobamate, a voltage-gated sodium channel blocker, to the fullest extent. This study investigates the electronic, quantum chemical, and photolytic properties of Cenobamate and its novel designed isomers. The results show that the LUMOs levels are higher than the HOMO energies. The HOMO levels are unpaired and of s-character locally around the chlorine atoms. The reactivity and stability are explained by the frontier molecular energy values and different biochemical descriptors. All isomers have smallest energy gap means with a higher reactivity for biological applications. The most frequent reaction sites are found to be the three acyl carbons in the cenobamate molecule, the chloride related to the phenyl ring, the heterocyclic ring, and the carbonyl oxygen and nitrogen in the ester amide group. The novel isomers have high ability to interact with species, and this takes place either in clinical use or under clinical trials. The isomers are soft compounds, and can easily interact with big soft molecules such as DNA.


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How to Cite

AL-Temimei, F. A., Kadhim, S. A., & Ali, N. H. (2024). A DFT Study of Cenobamate and Its New Isomers as an Effective Medical Treatment for Epilepsy Medications. Ukrainian Journal of Physics, 69(5), 314. https://doi.org/10.15407/ujpe69.5.314



General physics