QSPR-моделювання констант дисоціації активних фармацевтичних інгредієнтів

Abstract

In modern drug development, an important stage is the study of the physicochemical properties of active pharmaceutical ingredients, particularly their ability to undergo dissociation. Knowledge of the acid–base characteristics of compounds plays a key role in optimizing drug design and development. One of the fundamental parameters that determines the behavior of a molecule in solution is the dissociation constant, which reflects the ability of a molecule or ion to retain a proton at its ionizable centers. Since most drug substances are ionized under physiological conditions, the dissociation constant value directly affects their pharmacokinetics, including solubility, permeability, and bioavailability.