Open Access Research
Theoretical calculations and molecular modelling of isoindoline compounds as anticonvulsant agents
Raniah Hameed Chalawi1
, Mohammed Oday Ezzat2
1Department of Chemistry, College of Education for Pure Sciences, University of Anbar, Ramadi, Anbar, Iraq
2Department of Chemistry, College of Education for Women, University of Anbar, Ramadi, Anbar, Iraq
*Corresponding author: Raniah Hameed Chalawi, Department of Chemistry, College of Education for Pure Sciences, University of Anbar, Ramadi, Anbar, Iraq; Tel.: +964-(0)7817414471
E-mail: ran21u4009@uoanbar.edu.iq
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Published: 5 May 2024; https://doi.org/10.61873/AFGH8682
The lack of safe and effective antiepileptic drugs is a persistent issue that could be addressed through the repurposing or further development of commonly available drugs. Due to high accuracy, low effort, and high cost, it is best to begin the search for alternative treatments with a theoretical chemical study. Isoindoline derivatives, their ΔG, and their molecular docking were subjected to the molecular level theory. Having a ΔG of -4.9, compound A1 demonstrated a unique activity against protein 1OHV (4-aminobutyrate-aminotransferase; from pig), while the same compound demonstrated distinct activity against protein 3F8E (coumarins as suicide carbonic anhydrase inhibitors) with a ΔG of -4.533. Moreover, compound A3 exhibited a unique activity against protein 6KZP (calcium channel-ligand) with a ΔG of -7.597. The undertaken DFT analysis determined the highest occupied molecular orbital (HOMO), the least unoccupied molecular orbital (LUMO), and the HOMO-LUMO gap values for the studied derivatives (compound A1: -0.202, -0.091, and -0.111 eV; compound A3: -0.228, -0.102, and -0.126 eV, respectively). The ionization potential, the softness, the hardness, and other chemical properties of these compounds were subsequently computed. Drug likeness predictions were employed in order to show that the compounds adhered to Lipinski’s rule. Our results indicate that the molecular mass, log P, as well as the hydrogen bonding donors and acceptors of the herein assessed isoindoline compounds fall within acceptable ranges.
Keywords: isoindoline derivatives, anticonvulsant, molecular docking, DFT study, ADME
Please cite as:
Chalawi R.H, Mohammed Oday Ezzat M.O. Theoretical calculations and molecular modelling of isoindoline compounds as anticonvulsant agents. Rev. Clin. Pharmacol. Pharmacokinet. Int. Ed. 38(Sup2): 109-112 (2024). https://doi.org/10.61873/AFGH8682