Theoretical study of dissociation constants of benzodiazepines in aqueous solution

Dissociation constant (pKa) is the most important parameter in drug development process.ThepKa values are measured by different experimental methods. But, the experimental pKameasurements always involve some artifice and approximations. Therefore, it is of greatinterest to develop reliable computational methods that can be used to determine this propertyand complement the experimental techniques.The acidity of chemical compounds and protontransferreactions are important not only in chemistry but also in other branches of sciencesuch as biology, medicine, and food industry[1,2].In the previous study, we calculated pKavalues for Nortryptiline and Amitryptiline drugs in water, methanol and ethanol solvents [3].In the present study, pKa values of benzodiazepines drugs (including Oxazepam andClonazepam)in aqueous solution are computed.