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Substituent effects on the stability of 1, 4-benzodiazepin-2-one tautomers. A density functional study

Benzodiazepines are a highly successful class of neuropharmaceuticals with a wide range of biological activities, such as anxiolysis, sedation, myorelaxation and anticonvulsion. Their peptidomimetic effects stem from the core 1, 4-diazepine structure, which has been labelled as “privileged.” Structural modifications of this scaffold produce molecules with diverse pharmacokinetic and pharmacodynamic properties . 1, 4-benzodiazepin-2-ones are distinctive for the ability to undergo prototropic tautomerization, hence they appear in keto, iminol or enol forms. Benzodiazepine tautomers possess different pharmacological and biochemical characteristics, which can influence activity, biodegradation and also lead to racemization.

benzodiazepines, tautomerization, DFT

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