Density Functional Studies of Hydroxychloroquine and Chloroquine Reveals Higher Reactivity and Potential of Anionic Form of Hydroxychloroquine

Abstract

AbstractDensity functional (B3LYP)/6‐31G calculations have been performed on the electronic structure of neutral, cationic, and anionic from of hydroxychloroquine and chloroquine. Net atomic charges, bond length, dipole moment, and total energy of hydroxychloroquine and chloroquine are compared in order to explore the finer details of these molecules. Comparison shows that redistribution of charges on anionic form of hydroxychloroquine is over larger range as compared to other forms hydroxychloroquine and chloroquine, which favors the experimental results of pharmacokinetic studies.