作为肉制品中亚硝酸盐和硝酸盐天然替代品的萜品烯-4-醇-B12N12 和芳樟醇-B12N12 化合物:DFT、QTAIM 和分子对接研究

IF 1.8 3区 化学 Q3 CHEMISTRY, INORGANIC & NUCLEAR
M. J. Saadh, P. Sharma, A. Kumar, A. D. Suleman, M. S. Mahdi, K. R. Al-Shami, A. H. Idan, A. Elawady, R. Zainul
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引用次数: 0

摘要

摘要 亚硝酸盐和硝酸盐通常用于肉制品,以延长保质期、稳定色泽和抑制微生物生长。然而,它们会与胺和酰胺发生反应,形成致癌化合物。精油被认为是一种天然替代品,但由于不稳定性、挥发性和水不溶性等因素,精油在食品工业中的使用受到限制。一种解决方案是将精油封装起来或与其他分子相互作用。在这项研究中,我们利用气相和水相的密度泛函计算(DFT),研究了 B12N12 作为稳定剂和纳米载体与萜品烯-4-醇和芳樟醇油相互作用的有效作用,以及它们在食品工业中的潜在应用。吸附能值和热力学参数表明,这些油是通过化学吸附过程吸附到 B12N12 笼上的。这个过程是放热的,涉及到笼子和油类之间部分共价键(B-O)的形成。这些发现表明,B12N12 笼能有效地稳定和携带油类。振动频率和量子分子描述符(QMDs)计算表明,萜品-4-醇-B12N12 和芳樟醇-B12N12 复合物是稳定的。此外,溶解能值以及复合物极性的显著变化表明,B12N12 笼有可能成为油类在水中的有效增溶剂。使用分子中原子(AIM)进行的分析表明,油类与笼子之间的相互作用涉及部分共价键。此外,还计算了化合物的分子静电势(MEP)、Mulliken 群体分析(MPA)和紫外可见光谱。利用分子对接技术研究了萜品烯-4-醇、芳樟醇、萜品烯-4-醇-B12N12 和芳樟醇-B12N12 复合物对大肠杆菌(PDB ID:4WUB)和 v(PDB ID:3VSL)的抗菌效果。计算结果表明,在与 4WUB 和 3VSL 受体相互作用时,萜品烯-4-醇和芳樟醇油与萜品烯-4-醇-B12N12 和芳樟醇-B12N12 化合物相比,具有更高的结合亲和力。研究结果表明,萜品烯-4-醇和芳樟醇油与 B12N12 结合后,有可能成为肉制品中亚硝酸盐和硝酸盐的天然替代品。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Terpinen-4-ol–B12N12 and Linalool–B12N12 Compounds as a Natural Replacement of Nitrites and Nitrates in Meat Products: a DFT, QTAIM, and Molecular Docking Study

Terpinen-4-ol–B12N12 and Linalool–B12N12 Compounds as a Natural Replacement of Nitrites and Nitrates in Meat Products: a DFT, QTAIM, and Molecular Docking Study

Abstract

Nitrites and nitrates are commonly used in meat products to extend shelf life, stabilize color, and inhibit microbial growth. However, they can react with amines and amides, forming carcinogenic compounds. Essential oils are being considered as a natural replacement, but their use in the food industry is limited due to instability, volatility, and water insolubility factors. One solution is to encapsulate or interact the oils with other molecules. In this research, we examined the effective role of B12N12 in interacting with terpinen-4-ol and linalool oils as a stabilizer and nanocarrier for their potential application in the food industry, utilizing density functional calculations (DFT) in both gas and water phases. The adsorption energy values and thermodynamic parameters indicated that the oils adsorb onto the B12N12 cage through a chemisorption process. This process is exothermic and involves the formation of a partial covalent bond (B–O) between the cage and the oils. These findings suggest that the B12N12 cage effectively stabilizes and carries the oils. The vibrational frequency and quantum molecular descriptors (QMDs) calculations suggested that the terpinen-4-ol–B12N12 and linalool–B12N12 complexes are stable. Additionally, the solvation energy values, along with notable alterations in the polarity of the complexes, indicated the potential of the B12N12 cage as an effective solubilizer for the oils in water. The analysis using atoms in molecules (AIM) indicated that the interaction between the oils and the cage involves a partial covalent bond. Additionally, molecular electrostatic potential (MEP), Mulliken population analysis (MPA), and UV-Vis spectra for the compounds were computed. The antimicrobial effectiveness of terpinen-4-ol, linalool, terpinen-4-ol–B12N12, and linalool–B12N12 compounds against Escherichia coli (PDB ID: 4WUB) and v (PDB ID: 3VSL) bacteria was investigated using molecular docking techniques. The calculations indicated that terpinen-4-ol and linalool oils demonstrate higher binding affinities in comparison to terpinen-4-ol–B12N12 and linalool–B12N12 compounds when interacting with the 4WUB and 3VSL receptors. The results suggest that terpinen-4-ol and linalool oils, when combined with B12N12, have the potential to serve as natural substitutes for nitrites and nitrates in meat products.

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来源期刊
Russian Journal of Inorganic Chemistry
Russian Journal of Inorganic Chemistry 化学-无机化学与核化学
CiteScore
3.10
自引率
38.10%
发文量
237
审稿时长
3 months
期刊介绍: Russian Journal of Inorganic Chemistry is a monthly periodical that covers the following topics of research: the synthesis and properties of inorganic compounds, coordination compounds, physicochemical analysis of inorganic systems, theoretical inorganic chemistry, physical methods of investigation, chemistry of solutions, inorganic materials, and nanomaterials.
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