Investigation of Hydantoin‐Based Drugs Used in the Treatment of Epilepsy Using Quantum Chemical Calculations, Molecular Docking, Molecular Dynamics, ADMET, In Vitro, and Spectroscopic Methods
Minnet Can Kandemir,
Bilge Bicak,
Serda Kecel‐Gunduz
et al.
Abstract:Present investigation deals with the structural and pharmacokinetic properties of hydantoin‐based drug molecules such as phenytoin, mephenytoin, and ethotoin. Hydantoin‐based drugs are widely used as anticonvulsants in the treatment of epilepsy. In this study, optimized structures, and theoretical vibrational wavenumbers of phenytoin, mephenytoin, and ethotoin molecules were determined using Gaussian 09 program with density functional theory (DFT) and B3LYP/6‐311++G(d,p) basis set, vibration mode assignments w… Show more
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