Pub Date : 2023-04-18DOI: 10.3390/compounds3020025
Maurizio D’Auria
Infinitene was synthesized in a previous study in 2021, and the molecule showed high strain energy. It was not clear how the strain affected the aromatic character of the molecule. To discuss this problem, the aromatic properties of dodecacene, [12]circulene, and infinitene have been studied. The structures of these compounds have been optimized at the DFT/B3LYP/6-311G + (d,p) level of theory, and the energy of the π orbitals has been used to determine the D’ index of the aromaticity. D′ for dodecacene, [12]circulene, and infinitene were 1.45, 1.45, and 1.50, respectively, showing that infinitene is an aromatic compound but with a lower aromatic character, which is in agreement with the observed strain.
{"title":"The Effect of Strain on the Aromatic Character of Infinitene","authors":"Maurizio D’Auria","doi":"10.3390/compounds3020025","DOIUrl":"https://doi.org/10.3390/compounds3020025","url":null,"abstract":"Infinitene was synthesized in a previous study in 2021, and the molecule showed high strain energy. It was not clear how the strain affected the aromatic character of the molecule. To discuss this problem, the aromatic properties of dodecacene, [12]circulene, and infinitene have been studied. The structures of these compounds have been optimized at the DFT/B3LYP/6-311G + (d,p) level of theory, and the energy of the π orbitals has been used to determine the D’ index of the aromaticity. D′ for dodecacene, [12]circulene, and infinitene were 1.45, 1.45, and 1.50, respectively, showing that infinitene is an aromatic compound but with a lower aromatic character, which is in agreement with the observed strain.","PeriodicalId":10621,"journal":{"name":"Compounds","volume":"47 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90052833","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-04-14DOI: 10.3390/compounds3020024
T. Akitsu
“Mathematical chemistry” as an academic field is said to have been proposed by Weyl in the 20th century as a way of thinking that abstracts and expresses “variables”, “symbols” and “functions” [...]
{"title":"Category Theory in Chemistry","authors":"T. Akitsu","doi":"10.3390/compounds3020024","DOIUrl":"https://doi.org/10.3390/compounds3020024","url":null,"abstract":"“Mathematical chemistry” as an academic field is said to have been proposed by Weyl in the 20th century as a way of thinking that abstracts and expresses “variables”, “symbols” and “functions” [...]","PeriodicalId":10621,"journal":{"name":"Compounds","volume":"82 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91345941","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-03-28DOI: 10.3390/compounds3020023
N. B. Guerra, Jordana Bortoluz, Andressa R. Bystronski, A. E. D. Maddalozzo, D. Restelatto, M. Roesch-Ely, D. Devine, M. Giovanela, J. S. Crespo
Diseases caused by infections are becoming harder to treat as the antibiotics used become less effective. A combination of strategies to develop active biomaterials that enhance antibacterial effects are desirable, especially ones that cause fewer side effects and promote healing properties. The combination of nanotechnology with substances that have intrinsic antibacterial activity can result in the advance of innovative biomedical materials. In this sense, the goal of this work is to provide a summary of natural rubber latex materials obtained from the Hevea brasiliensis tree loaded with metallic and metal oxide nanoparticles. These nanoparticles have unique size-dependent chemical and physical characteristic that make them appropriate for use in pharmaceutical and medical devices, while natural rubber latex is a natural and biocompatible polymer with an intrinsic antibacterial effect. Moreover, we outline here the origin, extraction methods, and composition of natural rubber latex and different techniques for the synthesis of nanoparticles, including physical, chemical, and biological approaches. Finally, we summarize, for the first time, the state of the art in obtaining natural rubber-based materials with metallic and metallic oxide nanoparticles for biomedical applications.
{"title":"Recent Progress on Natural Rubber-Based Materials Containing Metallic and Metal Oxide Nanoparticles: State of the Art and Biomedical Applications","authors":"N. B. Guerra, Jordana Bortoluz, Andressa R. Bystronski, A. E. D. Maddalozzo, D. Restelatto, M. Roesch-Ely, D. Devine, M. Giovanela, J. S. Crespo","doi":"10.3390/compounds3020023","DOIUrl":"https://doi.org/10.3390/compounds3020023","url":null,"abstract":"Diseases caused by infections are becoming harder to treat as the antibiotics used become less effective. A combination of strategies to develop active biomaterials that enhance antibacterial effects are desirable, especially ones that cause fewer side effects and promote healing properties. The combination of nanotechnology with substances that have intrinsic antibacterial activity can result in the advance of innovative biomedical materials. In this sense, the goal of this work is to provide a summary of natural rubber latex materials obtained from the Hevea brasiliensis tree loaded with metallic and metal oxide nanoparticles. These nanoparticles have unique size-dependent chemical and physical characteristic that make them appropriate for use in pharmaceutical and medical devices, while natural rubber latex is a natural and biocompatible polymer with an intrinsic antibacterial effect. Moreover, we outline here the origin, extraction methods, and composition of natural rubber latex and different techniques for the synthesis of nanoparticles, including physical, chemical, and biological approaches. Finally, we summarize, for the first time, the state of the art in obtaining natural rubber-based materials with metallic and metallic oxide nanoparticles for biomedical applications.","PeriodicalId":10621,"journal":{"name":"Compounds","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90876492","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-03-16DOI: 10.3390/compounds3010021
Carina I. C. Crucho
Organic–inorganic building blocks are an important class of hybrid materials due to the synergistic versatility of organic compounds with the robust properties of inorganic materials. Currently, the growing interest in silica hybrid materials to modify the physical and chemical properties of the silica network has led to an increasing interest in organoalkoxysilanes. A general formula of R-[Si-(OR’)3]n, with OR’ as a hydrolysable alkoxy group and R acting as the organic functional group (n ≥ 1), has led to precursors for many molecules. By introducing adequate organic moieties (R), organoalkoxysilanes effectively engage in surface and matrix modification of silica-based materials with smart-responsive units, coupling agents, targeting moieties, bioactive moieties etc., opening promising applications, specifically biomedical ones. Several synthetic procedures have been established to introduce the alkoxysilane moieties, including hydrosilylation, coupling reactions, and addition reactions to isocyanates. Herein, we review synthetic routes to organoalkoxysilanes and the relationship between structural features to design appropriate organoalkoxysilanes for specific applications.
{"title":"Synthesis of Organoalkoxysilanes: Versatile Organic–Inorganic Building Blocks","authors":"Carina I. C. Crucho","doi":"10.3390/compounds3010021","DOIUrl":"https://doi.org/10.3390/compounds3010021","url":null,"abstract":"Organic–inorganic building blocks are an important class of hybrid materials due to the synergistic versatility of organic compounds with the robust properties of inorganic materials. Currently, the growing interest in silica hybrid materials to modify the physical and chemical properties of the silica network has led to an increasing interest in organoalkoxysilanes. A general formula of R-[Si-(OR’)3]n, with OR’ as a hydrolysable alkoxy group and R acting as the organic functional group (n ≥ 1), has led to precursors for many molecules. By introducing adequate organic moieties (R), organoalkoxysilanes effectively engage in surface and matrix modification of silica-based materials with smart-responsive units, coupling agents, targeting moieties, bioactive moieties etc., opening promising applications, specifically biomedical ones. Several synthetic procedures have been established to introduce the alkoxysilane moieties, including hydrosilylation, coupling reactions, and addition reactions to isocyanates. Herein, we review synthetic routes to organoalkoxysilanes and the relationship between structural features to design appropriate organoalkoxysilanes for specific applications.","PeriodicalId":10621,"journal":{"name":"Compounds","volume":"434 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76666915","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-03-16DOI: 10.3390/compounds3010022
A. A. Mohamed, Abeer A. Nassr, S. Sadeek, H. S. Elshafie
Coordination compounds of Co(II), Cu(II), Y(III), Zr(IV) and La(III) ions were synthesized from the N-salicylidene aniline (L) derived from the condensation of aniline with salicylaldhyde and 1,10-phenanthroline (phen) as a secondary mixed ligand. L, phen and their complexes were characterized using various physiochemical methods, such as elemental analyses (CHN), Fourier-transform infrared spectroscopy (FT-IR), molar conductance (Λ), magnetic susceptibility (μeff), proton nuclear magnetic resonance (1H NMR), ultraviolet–visible spectroscopy (UV–Vis) and thermogravimetric analysis (TG/DTG). The analytical and spectroscopic data supporting the chemical formulas of the metal complexes and chelation of L and phen with the metal ions forming octahedral complexes. FT-IR spectra demonstrated that L chelated with metal ions as a bidentate ligand via the oxygen atom of the phenolic group with a band in the range 3378–3437 cm−1 and the nitrogen atom of the azomethine group at 1612 cm−1. In addition, phen chelated through two nitrogen atoms in the range 1525–1565 cm−1. The 1H NMR results confirmed the IR assumption that the ligand connected to the metal ions via the phenolic’s oxygen atom. The molar conductance measurements of the complexes revealed high values of the electrolytic nature of these complexes in the range of 90.40–125.80 S cm2 mol−1. Thermal analysis (TG/DTG) was used to differentiate between coordinated and hydrated water molecules and the thermal stability of the complexes. Finally, the anti-microbial activities of the complexes were investigated against fungi (Candida albicans), Gram-negative bacteria (Escherichia coli and Salmonella typhimurium) and Gram-positive bacteria (Staphylococcus aureus and Micrococcus sp.) using the disc diffusion method. The La(III) complex was significant against C. albicans compared with all other compounds and reference standard control.
{"title":"Synthesis and Spectral, Thermal and Antimicrobial Investigation of Mixed Ligand Metal Complexes of N-Salicylidene Aniline and 1,10-Phenanthroline","authors":"A. A. Mohamed, Abeer A. Nassr, S. Sadeek, H. S. Elshafie","doi":"10.3390/compounds3010022","DOIUrl":"https://doi.org/10.3390/compounds3010022","url":null,"abstract":"Coordination compounds of Co(II), Cu(II), Y(III), Zr(IV) and La(III) ions were synthesized from the N-salicylidene aniline (L) derived from the condensation of aniline with salicylaldhyde and 1,10-phenanthroline (phen) as a secondary mixed ligand. L, phen and their complexes were characterized using various physiochemical methods, such as elemental analyses (CHN), Fourier-transform infrared spectroscopy (FT-IR), molar conductance (Λ), magnetic susceptibility (μeff), proton nuclear magnetic resonance (1H NMR), ultraviolet–visible spectroscopy (UV–Vis) and thermogravimetric analysis (TG/DTG). The analytical and spectroscopic data supporting the chemical formulas of the metal complexes and chelation of L and phen with the metal ions forming octahedral complexes. FT-IR spectra demonstrated that L chelated with metal ions as a bidentate ligand via the oxygen atom of the phenolic group with a band in the range 3378–3437 cm−1 and the nitrogen atom of the azomethine group at 1612 cm−1. In addition, phen chelated through two nitrogen atoms in the range 1525–1565 cm−1. The 1H NMR results confirmed the IR assumption that the ligand connected to the metal ions via the phenolic’s oxygen atom. The molar conductance measurements of the complexes revealed high values of the electrolytic nature of these complexes in the range of 90.40–125.80 S cm2 mol−1. Thermal analysis (TG/DTG) was used to differentiate between coordinated and hydrated water molecules and the thermal stability of the complexes. Finally, the anti-microbial activities of the complexes were investigated against fungi (Candida albicans), Gram-negative bacteria (Escherichia coli and Salmonella typhimurium) and Gram-positive bacteria (Staphylococcus aureus and Micrococcus sp.) using the disc diffusion method. The La(III) complex was significant against C. albicans compared with all other compounds and reference standard control.","PeriodicalId":10621,"journal":{"name":"Compounds","volume":"3 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83260430","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-03-14DOI: 10.3390/compounds3010020
A. Lazzarini, Alessia Marino, R. Colaiezzi, O. De Luca, G. Conte, A. Policicchio, A. Aloise, M. Crucianelli
In spite of the widespread range of hydrogen applications as one of the greenest energy vectors, its transportation and storage still remain among the main concerns to be solved in order to definitively kickstart a rapid takeoff of a sustainable H2 economy. The quest for a simple, efficient, and highly reversible release storage technique is a very compelling target. Many studies have been undertaken to increase H2 storage efficiency by exploiting either chemisorption or physisorption processes, or through entrapment on different porous solid materials as sorbent systems. Among these, biomass-derived carbons represent a category of robust, efficient, and low-cost materials. One question that is still open-ended concerns the correlation of H2 uptake with the kind and number of heteroatoms as dopant of the carbonaceous sorbent matrix, such as boron, aiming to increase whenever possible bonding interactions with H2. Furthermore, the preferred choice is a function of the type of hydrogen use, which may involve a short- or long-term storage option. In this article, after a brief overview of the main hydrogen storage methods currently in use, all the currently available techniques for the boronation of activated carbonaceous matrices derived from recycled biomass or agricultural waste are discussed, highlighting the advantages and drawbacks of each of them.
{"title":"Boronation of Biomass-Derived Materials for Hydrogen Storage","authors":"A. Lazzarini, Alessia Marino, R. Colaiezzi, O. De Luca, G. Conte, A. Policicchio, A. Aloise, M. Crucianelli","doi":"10.3390/compounds3010020","DOIUrl":"https://doi.org/10.3390/compounds3010020","url":null,"abstract":"In spite of the widespread range of hydrogen applications as one of the greenest energy vectors, its transportation and storage still remain among the main concerns to be solved in order to definitively kickstart a rapid takeoff of a sustainable H2 economy. The quest for a simple, efficient, and highly reversible release storage technique is a very compelling target. Many studies have been undertaken to increase H2 storage efficiency by exploiting either chemisorption or physisorption processes, or through entrapment on different porous solid materials as sorbent systems. Among these, biomass-derived carbons represent a category of robust, efficient, and low-cost materials. One question that is still open-ended concerns the correlation of H2 uptake with the kind and number of heteroatoms as dopant of the carbonaceous sorbent matrix, such as boron, aiming to increase whenever possible bonding interactions with H2. Furthermore, the preferred choice is a function of the type of hydrogen use, which may involve a short- or long-term storage option. In this article, after a brief overview of the main hydrogen storage methods currently in use, all the currently available techniques for the boronation of activated carbonaceous matrices derived from recycled biomass or agricultural waste are discussed, highlighting the advantages and drawbacks of each of them.","PeriodicalId":10621,"journal":{"name":"Compounds","volume":"9 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80735021","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-03-09DOI: 10.3390/compounds3010019
Panagiota-Kyriaki Revelou, Eleni Kougianou, Marinos Xagoraris, Haralambos Evangelaras, G. Papadopoulos, C. Kanakis, I. Strati, C. Pappas, P. Tarantilis
Saffron is a spice derived from the flower of Crocus sativus used as a flavoring and coloring agent in the food industry which also possesses medicinal properties. In the current study, the optimum Solid Phase Extraction (SPE) conditions for separating picrocrocin and crocins from aqueous saffron extracts were investigated, using Rotatable-Central Composite Design (RCCD) in combination with Response Surface Methodology (RSM). The optimized factors were volume of saffron extract (3 mL), elution solvent (15% v/v ACN/water for picrocrocin; and 50% v/v ACN/water for crocins), and volume of elution solvent (ACN/water) (10 mL). The response factor measured was the UV-Vis absorbance. The presence of picrocrocin and crocins in the solutions obtained from SPE was confirmed using Ultra-Performance Liquid Chromatography Quadrupole Time-of-Flight Mass Spectrometry (UPLC-QToF-MS). The above optimized SPE procedure provides economy in reagents and consumables.
{"title":"Optimization of a Solid-Phase Extraction Procedure for the Separation of Picrocrocin and Crocins from Saffron Extract","authors":"Panagiota-Kyriaki Revelou, Eleni Kougianou, Marinos Xagoraris, Haralambos Evangelaras, G. Papadopoulos, C. Kanakis, I. Strati, C. Pappas, P. Tarantilis","doi":"10.3390/compounds3010019","DOIUrl":"https://doi.org/10.3390/compounds3010019","url":null,"abstract":"Saffron is a spice derived from the flower of Crocus sativus used as a flavoring and coloring agent in the food industry which also possesses medicinal properties. In the current study, the optimum Solid Phase Extraction (SPE) conditions for separating picrocrocin and crocins from aqueous saffron extracts were investigated, using Rotatable-Central Composite Design (RCCD) in combination with Response Surface Methodology (RSM). The optimized factors were volume of saffron extract (3 mL), elution solvent (15% v/v ACN/water for picrocrocin; and 50% v/v ACN/water for crocins), and volume of elution solvent (ACN/water) (10 mL). The response factor measured was the UV-Vis absorbance. The presence of picrocrocin and crocins in the solutions obtained from SPE was confirmed using Ultra-Performance Liquid Chromatography Quadrupole Time-of-Flight Mass Spectrometry (UPLC-QToF-MS). The above optimized SPE procedure provides economy in reagents and consumables.","PeriodicalId":10621,"journal":{"name":"Compounds","volume":"23 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86069202","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-03-03DOI: 10.3390/compounds3010018
T. Sadat
A multi-principal element alloy (MPEA) is a type of metallic alloy that is composed of multiple metallic elements, with each element making up a significant portion of the alloy. In this study, the initial atomic percentage of elements in an (AlFeNiTiVZr)1-xCrx MPEA alloy as a function of the position on the surface was investigated using machine learning algorithms. Given the absence of a linear relationship between the atomic percentage of elements and their location on the surface, it is not possible to discern any clear association from the dataset. To overcome this non-linear relationship, the prediction of the atomic percentage of elements was accomplished using both decision tree (DT) and random forest (RF) regression models. The models were compared, and the results were found to be consistent with the experimental findings (a coefficient of determination R2 of 0.98 is obtained with the DT algorithm and 0.99 with the RF one). This research demonstrates the potential of machine learning algorithms in the analysis of wavelength-dispersive X-ray spectroscopy (WDS) datasets.
{"title":"Predicting the Average Composition of an AlFeNiTiVZr-Cr Alloy with Machine Learning and X-ray Spectroscopy","authors":"T. Sadat","doi":"10.3390/compounds3010018","DOIUrl":"https://doi.org/10.3390/compounds3010018","url":null,"abstract":"A multi-principal element alloy (MPEA) is a type of metallic alloy that is composed of multiple metallic elements, with each element making up a significant portion of the alloy. In this study, the initial atomic percentage of elements in an (AlFeNiTiVZr)1-xCrx MPEA alloy as a function of the position on the surface was investigated using machine learning algorithms. Given the absence of a linear relationship between the atomic percentage of elements and their location on the surface, it is not possible to discern any clear association from the dataset. To overcome this non-linear relationship, the prediction of the atomic percentage of elements was accomplished using both decision tree (DT) and random forest (RF) regression models. The models were compared, and the results were found to be consistent with the experimental findings (a coefficient of determination R2 of 0.98 is obtained with the DT algorithm and 0.99 with the RF one). This research demonstrates the potential of machine learning algorithms in the analysis of wavelength-dispersive X-ray spectroscopy (WDS) datasets.","PeriodicalId":10621,"journal":{"name":"Compounds","volume":" 8","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91413253","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-02-20DOI: 10.3390/compounds3010017
Amy Zhou, Laine Longacre, Ramya Motati, W. Acree
Updated Abraham model correlations are reported for the transfer of organic solutes and inorganic gases to a polydimethylsiloxane coating from both water and the gas phase based on published experimental data for more than 220 different compounds. The derived mathematical expressions back-calculate the observed partitioning behavior to within standard deviations of the residuals of 0.206 and 0.176 log units, respectively.
{"title":"Abraham Solvation Parameter Model: Revised Predictive Expressions for Solute Transfer into Polydimethylsiloxane Based on Much Larger and Chemically Diverse Datasets","authors":"Amy Zhou, Laine Longacre, Ramya Motati, W. Acree","doi":"10.3390/compounds3010017","DOIUrl":"https://doi.org/10.3390/compounds3010017","url":null,"abstract":"Updated Abraham model correlations are reported for the transfer of organic solutes and inorganic gases to a polydimethylsiloxane coating from both water and the gas phase based on published experimental data for more than 220 different compounds. The derived mathematical expressions back-calculate the observed partitioning behavior to within standard deviations of the residuals of 0.206 and 0.176 log units, respectively.","PeriodicalId":10621,"journal":{"name":"Compounds","volume":"115 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79058366","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2023-02-10DOI: 10.3390/compounds3010016
Andressa Sabrina Guimarães Moura, Júlia de Andrade Ferreira Barreto, A. K. F. E. Silva, Maria Luísa Lima Barreto do Nascimento, Emanuelly E.A. Pinheiro, A. K. S. Moura, J. M. Sousa, José de Souza Lima-Neto, A. M. Citó, H. Coutinho, H. M. Barreto
Brazilian flora are highly diverse and have great potential for research into new medicines of plant origin. Platonia insignis Mart. is a fruit tree from the Amazon region with several potential pharmacological applications already demonstrated. The present study aimed to investigate the protective effect of a mixture of the biflavones volkensiflavone and moreloflavone obtained from P. insignis flowers against the lethality induced by ethidium bromide in efflux pump overproducer strains of Staphylococcus aureus. Microdilution tests were performed to determine the minimum inhibitory concentration of ethidium bromide in the absence or presence of biflavones. The addition of biflavones to the growth medium increased the minimum inhibitory concentration of ethidium bromide against all strains tested, indicating that biflavones protected the bacterial cells against cell damage induced by this biocide agent. Comparative analysis of the infrared absorption spectra of each isolated compound, as well as of the associated compounds, demonstrated the complexation reaction, indicating that there was a preferential interaction between the H2N- groups of primary amines of ethidium bromide with the carbonyls of biflavones that formed imines -C=NH. Such complexation could reduce the amount of free ethidium bromide molecules available for DNA intercalation, resulting in the observed protective effect. These results suggest a possible technological application of the biflavones from P. insignis as protective agents against cell damage induced by ethidium bromide.
巴西植物区系高度多样化，在植物源性新药研究方面具有巨大潜力。柏拉图的标志。是一种来自亚马逊地区的果树，已经证明了几种潜在的药理应用。本研究旨在研究从鸢尾花中提取的双黄酮、黄酮和摩乐黄酮复合物对溴化乙锭对外排泵过量菌株金黄色葡萄球菌的杀伤作用。进行微量稀释试验以确定在不含或存在双黄酮的情况下溴化乙锭的最低抑菌浓度。在培养基中添加双黄酮可提高溴化乙锭对所有菌株的最低抑制浓度，表明双黄酮可保护细菌细胞免受该杀菌剂引起的细胞损伤。对比分析各分离化合物及其伴生化合物的红外吸收光谱，证实了配合反应，表明溴化乙啶伯胺的H2N-基团与双黄酮羰基之间存在优先相互作用，形成亚胺- c =NH。这种络合作用可以减少游离溴化乙锭分子可用于DNA嵌入的数量，从而产生观察到的保护作用。这些结果提示了双黄酮作为溴化乙锭诱导细胞损伤的保护剂的可能技术应用。
{"title":"Protective Effect of Biflavones from Platonia insignis Mart. against Ethidium Bromide-Induced Lethality in Staphylococcus aureus","authors":"Andressa Sabrina Guimarães Moura, Júlia de Andrade Ferreira Barreto, A. K. F. E. Silva, Maria Luísa Lima Barreto do Nascimento, Emanuelly E.A. Pinheiro, A. K. S. Moura, J. M. Sousa, José de Souza Lima-Neto, A. M. Citó, H. Coutinho, H. M. Barreto","doi":"10.3390/compounds3010016","DOIUrl":"https://doi.org/10.3390/compounds3010016","url":null,"abstract":"Brazilian flora are highly diverse and have great potential for research into new medicines of plant origin. Platonia insignis Mart. is a fruit tree from the Amazon region with several potential pharmacological applications already demonstrated. The present study aimed to investigate the protective effect of a mixture of the biflavones volkensiflavone and moreloflavone obtained from P. insignis flowers against the lethality induced by ethidium bromide in efflux pump overproducer strains of Staphylococcus aureus. Microdilution tests were performed to determine the minimum inhibitory concentration of ethidium bromide in the absence or presence of biflavones. The addition of biflavones to the growth medium increased the minimum inhibitory concentration of ethidium bromide against all strains tested, indicating that biflavones protected the bacterial cells against cell damage induced by this biocide agent. Comparative analysis of the infrared absorption spectra of each isolated compound, as well as of the associated compounds, demonstrated the complexation reaction, indicating that there was a preferential interaction between the H2N- groups of primary amines of ethidium bromide with the carbonyls of biflavones that formed imines -C=NH. Such complexation could reduce the amount of free ethidium bromide molecules available for DNA intercalation, resulting in the observed protective effect. These results suggest a possible technological application of the biflavones from P. insignis as protective agents against cell damage induced by ethidium bromide.","PeriodicalId":10621,"journal":{"name":"Compounds","volume":"30 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2023-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89948533","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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