一整套羧酸生物同位体的量子评价：气相与溶剂化相

IF 4.3 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

ACS Omega Pub Date : 2025-04-25 DOI:10.1021/acsomega.4c1171410.1021/acsomega.4c11714

Alaa MA Osman, and , Alya A. Arabi*,

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引用次数: 0

摘要

在药物设计中，生物等构作用用于增强药物分子的药代动力学和药效学特性，同时保持其生物活性。本研究探讨了使用量子工具，即平均电子密度（AED）工具，在评估54实验测试的非经典羧酸生物同位体。共考虑了65种生物异构体，包括11个手性部分的R和S对映体。与羧酸基团相比，所有生物等构部分的AED值偏差高达32%，无论介质是气相还是与水隐溶剂化。这表明32%的偏差阈值对潜在羧酸生物同分酯的分类是合理的。

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Quantum Evaluation of a Comprehensive Set of Carboxylic Acid Bioisosteres: Gas versus Solvated Phases

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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来源期刊

ACS Omega Chemical Engineering-General Chemical Engineering

CiteScore

6.60

自引率

4.90%

发文量

3945

审稿时长

2.4 months

期刊介绍： ACS Omega is an open-access global publication for scientific articles that describe new findings in chemistry and interfacing areas of science, without any perceived evaluation of immediate impact.