M. J. Saadh, P. Sharma, A. Kumar, A. D. Suleman, M. S. Mahdi, K. R. Al-Shami, A. H. Idan, A. Elawady, R. Zainul
{"title":"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","authors":"M. J. Saadh, P. Sharma, A. Kumar, A. D. Suleman, M. S. Mahdi, K. R. Al-Shami, A. H. Idan, A. Elawady, R. Zainul","doi":"10.1134/s0036023624601211","DOIUrl":null,"url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>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 B<sub>12</sub>N<sub>12</sub> 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 B<sub>12</sub>N<sub>12</sub> 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 B<sub>12</sub>N<sub>12</sub> cage effectively stabilizes and carries the oils. The vibrational frequency and quantum molecular descriptors (QMDs) calculations suggested that the terpinen-4-ol–B<sub>12</sub>N<sub>12</sub> and linalool–B<sub>12</sub>N<sub>12</sub> complexes are stable. Additionally, the solvation energy values, along with notable alterations in the polarity of the complexes, indicated the potential of the B<sub>12</sub>N<sub>12</sub> 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–B<sub>12</sub>N<sub>12</sub>, and linalool–B<sub>12</sub>N<sub>12</sub> compounds against <i>Escherichia coli</i> (PDB ID: 4WUB) and <i>v</i> (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–B<sub>12</sub>N<sub>12</sub> and linalool–B<sub>12</sub>N<sub>12</sub> compounds when interacting with the 4WUB and 3VSL receptors. The results suggest that terpinen-4-ol and linalool oils, when combined with B<sub>12</sub>N<sub>12</sub>, have the potential to serve as natural substitutes for nitrites and nitrates in meat products.</p>","PeriodicalId":762,"journal":{"name":"Russian Journal of Inorganic Chemistry","volume":"21 1","pages":""},"PeriodicalIF":1.8000,"publicationDate":"2024-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"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\",\"authors\":\"M. J. Saadh, P. Sharma, A. Kumar, A. D. Suleman, M. S. Mahdi, K. R. Al-Shami, A. H. Idan, A. Elawady, R. Zainul\",\"doi\":\"10.1134/s0036023624601211\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<h3 data-test=\\\"abstract-sub-heading\\\">Abstract</h3><p>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 B<sub>12</sub>N<sub>12</sub> 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 B<sub>12</sub>N<sub>12</sub> 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 B<sub>12</sub>N<sub>12</sub> cage effectively stabilizes and carries the oils. The vibrational frequency and quantum molecular descriptors (QMDs) calculations suggested that the terpinen-4-ol–B<sub>12</sub>N<sub>12</sub> and linalool–B<sub>12</sub>N<sub>12</sub> complexes are stable. Additionally, the solvation energy values, along with notable alterations in the polarity of the complexes, indicated the potential of the B<sub>12</sub>N<sub>12</sub> 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–B<sub>12</sub>N<sub>12</sub>, and linalool–B<sub>12</sub>N<sub>12</sub> compounds against <i>Escherichia coli</i> (PDB ID: 4WUB) and <i>v</i> (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–B<sub>12</sub>N<sub>12</sub> and linalool–B<sub>12</sub>N<sub>12</sub> compounds when interacting with the 4WUB and 3VSL receptors. The results suggest that terpinen-4-ol and linalool oils, when combined with B<sub>12</sub>N<sub>12</sub>, have the potential to serve as natural substitutes for nitrites and nitrates in meat products.</p>\",\"PeriodicalId\":762,\"journal\":{\"name\":\"Russian Journal of Inorganic Chemistry\",\"volume\":\"21 1\",\"pages\":\"\"},\"PeriodicalIF\":1.8000,\"publicationDate\":\"2024-08-13\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Russian Journal of Inorganic Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1134/s0036023624601211\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, INORGANIC & NUCLEAR\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Russian Journal of Inorganic Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1134/s0036023624601211","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
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.
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.