Quantum Mechanical Prediction of Dissociation Constants for Thiazol-2-imine Derivatives.

ABSTRACT: As weak acids or bases, in solution, drug molecules are in either their ionized or nonionized states. A high degree of ionization is essential for good water solubility of a drug molecule and is required for drug-receptor interactions, whereas the nonionized form improves a drug's lipophilicity, allowing the ligand to cross the cell membrane. The penetration of a drug ligand through cell membranes is mainly governed by the pK_a of the drug molecule and the membrane environment. In this study, with the aim of predicting the acetonitrile pK_a's (pK_a(MeCN)) of eight drug-like thiazol-2-imine derivatives, we propose a very accurate and computationally affordable protocol by using several quantum mechanical approaches. Benchmark studies were c

SUBMITTER: Arslan E 

PROVIDER: S-EPMC10207282 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature