大麻二酚的综合分子分析：从固态到抗氧化潜力

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2024-09-26 DOI:10.1016/j.comptc.2024.114890

Antônio S.N. Aguiar , Cristiano M. Veloso , Yuri B.R. Tejota , José L.R. Martins , James O. Fajemiroye , Leonardo L. Borges , Ademir J. Camargo , Lucas D. Dias , Hamilton B. Napolitano

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引用次数: 0

摘要

大麻含有约 540 种天然化合物，包括萜类和类黄酮，其中约 100 种是植物大麻素，研究最多的是其中的 Δ9-四氢大麻酚和大麻二酚。由于大麻二酚具有潜在的治疗特性和与食用大麻不同的精神作用，因此受到了广泛关注。本研究利用化学反应描述符，重点研究大麻二酚和大麻二酚类化合物的分子建模和电子特性，旨在了解其潜在的抗氧化特性。通过氢原子转移和单电子转移机制，对自由基清除过程中形成的自由基进行了热力学和电子学评估。拓扑参数显示，除了羟基旋转导致 H 键外，其他相互作用都属于闭壳类型，并具有范德华特性。OH 键解离焓和电离电位的计算表明，CBD-C5 在大麻二酚类化合物中具有最佳的抗氧化潜力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

A comprehensive molecular analysis of cannabidiol: From solid state to antioxidant potential

查看原文本刊更多论文

A comprehensive molecular analysis of cannabidiol: From solid state to antioxidant potential

Cannabis sativa contains approximately 540 natural compounds, including terpenes and flavonoids, and approximately 100 of these compounds are phytocannabinoids, of which the most studied are Δ⁹-tetrahydrocannabinol and cannabidiol. Due to potential therapeutic properties and psychoactive effects dissociated from cannabis consumption, cannabidiol has received significant attention. This study focuses on molecular modeling and the electronic properties of cannabidiol and cannabidiol-type compounds using chemical reactivity descriptors, aiming to understand the potential antioxidant properties. The radicals formed during free radical scavenging processes were evaluated in thermodynamic and electronic terms through the mechanisms of hydrogen atom transfer and one-electron transfer. The topological parameters showed that the interactions are of the closed-shell type and have a van der Waals character, except where the OH group rotation occurs, resulting in an H bond. Calculations of OH bond dissociation enthalpy and ionization potential showed that CBD-C₅ has the best antioxidant potential among cannabidiol-type compounds.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.