ArticleACS omega2025
Quantum Evaluation of a Comprehensive Set of Carboxylic Acid Bioisosteres: Gas versus Solvated Phases.
Article in ACS omega, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Authors and funding
2 authors.
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Abstract
In drug design, bioisosterism is used to enhance the pharmacokinetic and pharmacodynamic properties of a drug molecule while maintaining its biological activity. This study investigates the use of a quantum tool, namely, the average electron density (AED) tool, in evaluating 54 experimentally tested nonclassical carboxylic acid bioisosteres. In total, 65 bioisosteres were considered, including both R and S enantiomers for 11 chiral moieties. The AED values of all bioisosteric moieties deviate by up to 32% compared to the carboxylic acid group, regardless of the medium, whether in the gas phase or implicitly solvated with water. This suggests that a 32% deviation threshold is reasonable for classifying potential carboxylic acid bioisosteres.
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Registered trials
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