Abstract
In the present work, acid dissociation constant (pKa) values of muscimol derivatives were calculated using the Density Functional Theory (DFT) method. In this regard, free energy values of neutral, protonated and deprotonated species of muscimol were calculated in water at the B3LYP/6-31G(d) basis sets. The hydrogen bond formation of all species had been analyzed using the Tomasi's method. It was revealed that the theoretically calculated pKa values were in a good agreement with the existing experimental pKa values, which were determined from capillary electrophoresis, potentiometric titration and UV-visible spectrophotometric measurements.
Highlights
Muscimol ([methylene-3H(n)]-3-hydroxy-5aminoethyl isoxazole) is a strong GABAA agonist found naturally in the mushroom (Amanita muscaria)
The antiepileptic effects of subarachnoid lidocaine were shown in epilepsy patients undergoing tissue resection (Michelot, MelendezHowell, 2003; Steardo et al, 1985; Frolund et al, 2002; Chilton, Ott, 1976)
The DFT-B3LYP/6-31G(d)/solvation model density (SMD) method were applied on all structures
Summary
Muscimol ([methylene-3H(n)]-3-hydroxy-5aminoethyl isoxazole) is a strong GABAA agonist found naturally in the mushroom (Amanita muscaria). Muscimol is slowly removed by the uptake mechanism, making it more suitable for long-term quantitative studies. Antiepileptic effects were found with epidural pentobarbital and GABA administrations. The antiepileptic effects of subarachnoid lidocaine were shown in epilepsy patients undergoing tissue resection (Michelot, MelendezHowell, 2003; Steardo et al, 1985; Frolund et al, 2002; Chilton, Ott, 1976). The tendency of a molecule to lose hydarogen atom. In addition to experimental methods, theoretical prediction of the pKa values has received considerable attention and many studies have been carried out on this topic in recent years (Kelly, Cramer, Truhlar, 2006; Ho, Coote, 2010).
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