The Molecular Structural Analysis of Biologically Important Catechol Molecule: An Integrative Perspective from Experiments and Futuristic Tools

IF 0.9 Q4 CHEMISTRY, PHYSICAL

Current Organocatalysis Pub Date : 2023-09-01 DOI:10.2174/2213337210666230901161332

M. A. Mir, Kim Andrews, Mohammad Waqar Ashraf, Anuj Kumar, Dharmendra Kumar, Anita Bisht, Reeta Chauhan, Shailendra Prakash

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Abstract

Catechol is a phenolic molecule found naturally in plants. It is also known as pyrogallic acid or 1, 2-dihydroxybenzene. Catechol is currently produced commercially by decarboxylating gallic acid at high temperatures and pressures. This research aimed to understand the biological importance of catechol and perform molecular structural analysis on catechol molecules. Catechol (1, 2, dihydroxy benzene) was studied via computational analysis by employing the use of DFT and B3LYP methods. Hirshfeld analysis was carried out to investigate crystal intermolecular interactions, and the NBO study was performed to study chemical donating and accepting interactions. Moreover, the computational study was performed using FTIR, HNMR and other instrumentation like AIM theory for circular dichroism data. Furthermore, the surface iso-projection study and binding energy results did prove to run in alignment with experimentally obtained values from the computational studies. Fukui functional study and molecular electrostatic potential were utilized in the study to investigate interactions between anionic and cationic sites of catechol. In addition, molecular dynamic simulations revealed that biomolecular stability was also present. Thus, the antibiotic efficacy of catechol displayed chemical oxidative interactions that exhibited close chemical correlations with ascorbic acid, ellagic acid, and gallic acid. The catechol has been examined experimentally and theoretically. The results were compared with catechol spectra, including IR and UV-visible spectra generated through computer analysis. The experimentally observed spectra were found to be in parallel with theoretical data. According to drug-likeness investigations, the following compounds, gallic acid, ellagic acid, and ascorbic acid, were found to be closely related to catechol as an antibiotic. Hence, it can be concluded that catechol, whether in its entirety or in a portion, is a potent antibacterial, anti-inflammatory, and anti-malarial drug.

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生物学上重要的儿茶酚分子的分子结构分析:从实验和未来工具的综合视角

儿茶酚是一种天然存在于植物中的酚类分子。它也被称为焦没食子酸或1,2-二羟基苯。邻苯二酚目前是通过在高温高压下使没食子酸脱羧而在商业上生产的。本研究旨在了解儿茶酚的生物学重要性，并对儿茶酚分子进行分子结构分析。采用DFT和B3LYP方法对邻苯二酚（1,2-二羟基苯）进行了计算分析。Hirshfeld分析用于研究晶体分子间的相互作用，NBO研究用于研究化学供体和受体的相互作用。此外，使用FTIR、HNMR和其他仪器（如AIM理论）对圆二色性数据进行了计算研究。此外，表面等投影研究和结合能结果确实与计算研究中实验获得的值一致。利用Fukui功能研究和分子静电势研究了邻苯二酚阴离子和阳离子位点之间的相互作用。此外，分子动力学模拟表明，还存在生物分子稳定性。因此，邻苯二酚的抗生素功效表现出与抗坏血酸、鞣花酸和没食子酸密切化学相关性的化学氧化相互作用。对邻苯二酚进行了实验和理论研究。将结果与邻苯二酚光谱进行了比较，包括通过计算机分析产生的红外光谱和紫外可见光谱。实验观察到的光谱与理论数据是平行的。根据药物相似性研究，发现以下化合物，没食子酸、鞣花酸和抗坏血酸，与邻苯二酚作为抗生素密切相关。因此，可以得出结论，邻苯二酚，无论是全部还是部分，都是一种强效的抗菌、抗炎和抗疟疾药物。

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

Current Organocatalysis CHEMISTRY, PHYSICAL-

CiteScore

2.00

自引率

0.00%

发文量

期刊介绍： Current Organocatalysis is an international peer-reviewed journal that publishes significant research in all areas of organocatalysis. The journal covers organo homogeneous/heterogeneous catalysis, innovative mechanistic studies and kinetics of organocatalytic processes focusing on practical, theoretical and computational aspects. It also includes potential applications of organocatalysts in the fields of drug discovery, synthesis of novel molecules, synthetic method development, green chemistry and chemoenzymatic reactions. This journal also accepts papers on methods, reagents, and mechanism of a synthetic process and technology pertaining to chemistry. Moreover, this journal features full-length/mini review articles within organocatalysis and synthetic chemistry. It is the premier source of organocatalysis and synthetic methods related information for chemists, biologists and engineers pursuing research in industry and academia.