Study the Structure and Dynamics of Antifungal Agent Ketoconazole by CSA and Site-Specific Spin-Lattice Relaxation Time Measurements
March 2021
in “
Research Square (Research Square)
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New to Ketoconazole? There is a guide in the encyclopedia. Read the guide → Studysummary This study analyzed the structure and dynamics of ketoconazole, revealing how its molecular characteristics, such as spin-lattice relaxation time and chemical shift anisotropy, are influenced by π-π stacking interactions and different carbon site environments. Our plain-language summary of this paper — not a Tressless recommendation.
The study investigated the structure and dynamics of the antifungal agent ketoconazole using chemical shift anisotropy (CSA) tensor and site-specific spin-lattice relaxation time measurements. It found that the spin-lattice relaxation rate was generally slow across most carbon nuclei sites, except for those on the piperazine ring and methyl group, indicating a close-pack arrangement due to π-π stacking interactions. The molecular correlation time varied significantly, with carbon atoms on the benzene, 1,3-dioxolane, imidazole, and 2,4-dichlorobenzene rings having longer correlation times compared to those on the piperazine ring. The study highlighted the correlation between ketoconazole's structure and dynamics, providing insights that could aid in developing advanced antifungal drugs and offering valuable CSA data for NMR crystallography.
