Exploration of the Electronic, Spectroscopic Properties, and Bonding of an Antimalarial Drug of Chromium Arene–Quinoline Half Sandwich Complex in Aqueous Solution: A PCM Investigation

Q3 Biochemistry, Genetics and Molecular Biology

Biointerface Research in Applied Chemistry Pub Date : 2022-09-12 DOI:10.33263/briac134.313

引用次数: 0

Abstract

In this paper, using the mPW1PW91 functional, quantum chemical calculations were used to explore electronic, spectroscopic properties and bonding of an antimalarial drug of chromium arene–quinoline half sandwich complex in gas and aqueous phases. The solvent effects were examined using the self-consistent reaction field theory (SCRF) based on the polarizable continuum model (PCM). Reactivity parameters of the complex and chloroquine were compared. The molecular properties of these molecules were related to their biological activity. The studied complex and chloroquine's octanol-water partition coefficient (log P) were calculated and compared. The correlation between molecular hardness and biological activity was illustrated. The temperature dependence of thermodynamic parameters of the complex was investigated. Cr-C bonds in the studied drug were illustrated using NBO and QTAIM analyses.

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水溶液中抗疟药物铬芳烃-喹啉半夹层配合物的电子、光谱性质和键合的探索:PCM研究

本文利用mPW1PW91函数，利用量子化学计算方法，研究了一种抗疟药物铬芳烃-喹啉半三明治配合物在气相和水相中的电子、光谱性质和键合。基于可极化连续体模型（PCM），采用自洽反应场理论（SCRF）对溶剂效应进行了研究。比较了配合物和氯喹的反应参数。这些分子的分子性质与其生物活性有关。计算并比较了所研究的配合物和氯喹的辛醇-水分配系数（log P）。阐明了分子硬度与生物活性之间的关系。研究了配合物热力学参数的温度依赖性。使用NBO和QTAIM分析说明了所研究药物中的Cr-C键。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Biointerface Research in Applied Chemistry CHEMISTRY, APPLIED-

CiteScore

4.80

自引率

0.00%

发文量

256

期刊介绍： Biointerface Research in Applied Chemistry is an international and interdisciplinary research journal that focuses on all aspects of nanoscience, bioscience and applied chemistry. Submissions are solicited in all topical areas, ranging from basic aspects of the science materials to practical applications of such materials. With 6 issues per year, the first one published on the 15th of February of 2011, Biointerface Research in Applied Chemistry is an open-access journal, making all research results freely available online. The aim is to publish original papers, short communications as well as review papers highlighting interdisciplinary research, the potential applications of the molecules and materials in the bio-field. Our aim is to encourage scientists to publish their experimental and theoretical results in as much detail as possible.