Spectroscopy Letters最新文献

{"title":"Binding characteristics of Bruton’s tyrosine kinase inhibitor ibrutinib with bovine serum albumin: multi-spectroscopic combined with molecular simulation","authors":"Shao-Liang Jiang, Lu Hu, Song‐Bo Kou, Li Li, Jie‐Hua Shi","doi":"10.1080/00387010.2023.2184833","DOIUrl":"https://doi.org/10.1080/00387010.2023.2184833","url":null,"abstract":"Abstract Ibrutinib, as an oral Bruton’s tyrosine kinase inhibitor, has highly potent, covalent irreversible, and other characteristics. In this work, the binding characteristics of ibrutinib with bovine serum albumin were investigated using multi-spectroscopic techniques and molecular simulations. The findings demonstrated that ibrutinib could quench the endogenous fluorescence of bovine serum albumin by static quenching mode, meanwhile bovine serum albumin could also quench the fluorescence of ibrutinib. In the binding process of ibrutinib with bovine serum albumin, ibrutinib caused a bathochromic shift in the absorption band of bovine serum albumin, further indicating that ibrutinib and bovine serum albumin formed a ground state ibrutinib and bovine serum albumin complex. It is confirmed that ibrutinib has a strong affinity to bovine serum albumin due to the binding constant of more 104 M−1. Experimental findings showed that ibrutinib resulted in the decrease in the hydrophobicity or the enhancement in the polarity of the surroundings around Tyr and Trp residues of bovine serum albumin and diminishing in α-helix and β-sheet content of bovine serum albumin. The findings from site-competition experiments confirmed that the binding site of ibrutinib onto bovine serum albumin was the same as that of ibuprofen, that is, ibrutinib bound to the site II' site of bovine serum albumin, which was verified by molecular docking. The findings from thermodynamic analysis revealed that ibrutinib spontaneously bound onto bovine serum albumin through an enthalpy-driven and the driving forces included hydrogen bonding and van der Waals forces being the dominating forces. The findings from molecular dynamics simulation confirmed that some residues such as ARG-208, ALA-209, ALA-212, LEU-326, and LYS-350 made major contributions in ibrutinib and bovine serum albumin complexation.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2023-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44265560","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Experimental spectroscopic and quantum computational investigation and molecular docking analysis of N-benzyloxycarbonyl-l-serine – an anticancer agent","authors":"A. Jeelani, S. Muthu, Fazilath Basha A, Ahmad Irfan, Rajesh R","doi":"10.1080/00387010.2023.2182323","DOIUrl":"https://doi.org/10.1080/00387010.2023.2182323","url":null,"abstract":"Abstract This work presents the nature of N-benzyloxycarbonyl-l-serine through quantum chemical calculations and spectral analysis. The optimized geometry and vibrational frequencies were computed by density functional theory. The geometric parameters were theoretically obtained and those values were compared with experimental data. The calculated vibrational wavenumbers of the heading compound display exact agreement with the recorded spectrum. The frontier molecular orbital band gap energy confirmed that the heading compound has a good reactivity and stability of the molecule. The theoretical UV-Vis spectrum turned into analysis in gas and with different solvents. The nuclear magnetic resonance spectrum was calculated. Each evaluation was in comparison with the experimental ones. The molecular electrostatic potential energy map is an effective model to identify electrophilic and nucleophilic sites. Further, natural bond orbital and Mulliken charge analysis had been additionally calculated. Drug-likeness studies were carried out. This result shows that the heading compound has a good biological activity. Anticancer activity was tested based on the molecular docking evaluation and it was diagnosed that the heading compound can act as a potential inhibitor of liver cancer.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2023-03-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44041790","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Spectroscopic and chemometric characterization of green earth pigments employed by ancient Romans in the wall decoration of buildings in the X Regio (Venetia et Histria)","authors":"A. De Lorenzi Pezzolo, Amedeo Dal Fabbro, Agata Alterio","doi":"10.1080/00387010.2023.2181822","DOIUrl":"https://doi.org/10.1080/00387010.2023.2181822","url":null,"abstract":"Abstract In this work the study of the green pigments employed by ancient Romans in the decoration of 50 wall fragments from buildings of different ages located in seven archaeological sites of the Augustean X Regio (Venetia et Histria) is presented. The pigments are green earths—celadonite and glauconite, the latter associated to variable amounts of smectites—as found through mid-Infrared Fourier Transform Spectroscopy and as confirmed by Principal Component Analysis. The investigation was performed in suitable spectral ranges that while accounting for all the most intense absorptions of green earths allowed to minimize the influence of absorptions due to accessory minerals in the pigment ores or to the mineral species contained in the preparatory layers of the painted fragments (carbonates, quartz, kaolinite and gypsum) and sampled with the pigment. Three commercial green pigments consisting of the minerals celadonite and glauconite were also considered to check the soundness of the approach followed for the identification of the historical pigments and the reliability of the results obtained. For the first time it is shown that Principal Component Analysis is an effective tool to confirm the results of conventional spectroscopic analysis of the two green earths celadonite and glauconite.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2023-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43066707","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Concentrations of plant mineral nutrients and potentially toxic elements in some medicinal plants in the Asteraceae, Fabaceae, and Lamiaceae families from Southern Türkiye: insights into health implications","authors":"Faruk Karahan, I. I. Ozyigit, I. Yalcin, Asli Hocaoglu-Ozyigit, Bedriye Nazli Erkencioglu, A. Ilcim","doi":"10.1080/00387010.2023.2181358","DOIUrl":"https://doi.org/10.1080/00387010.2023.2181358","url":null,"abstract":"Abstract Medicinal plants have been used throughout history in the treatment of many diseases in traditional Anatolian folk medicine as well as all over the world. The rapid increase in agricultural and industrial activities due to the increasing population around the world causes air, water and soil pollution, and accumulation of potentially toxic elements in medicinal plants. In this study, plant mineral nutrients and potentially toxic elements analyzes were carried out in 38 plant species belonging to the medicinally important families Asteraceae, Fabaceae and Lamiaceae. The percentage of macroelements (in %) varies between 0.20 and 1.46 for calcium, 0.08 and 1.35 for potassium, 0.04 and 0.24 for magnesium, 0.01 and 0.34 for sodium, while concentrations of microelements and potentially toxic elements (in mg kg−1) vary between 3.21 and 721.28 for aluminum, 41.33 and 231.01 for boron, 0.01 and 0.61 for cadmium, 1.09 and 47.79 for chromium, 12.90 and 43.13 for copper, 17.75 and 1109.39 for iron, 51.50 and 715.48 for manganese, 0.12 and 9.42 for nickel, 1.58 and 22.11 for lead and finally 80.82 and 260.08 for zinc. In addition, estimated daily intake (EDI), target hazard quotient (THQ), and hazard index (HI) for potentially toxic elements, and Recommended Dietary Allowance (RDA) values for mineral nutrients were calculated. In some samples in industrial and mining areas, accumulation of some potentially toxic elements was slightly above the permissible limits set by the World Health Organization (WHO). In Summary, the importance of collecting medicinal plants from protected areas such as mountainous rural areas, far from mining, close to clean rivers, and regular control of values with potentially toxic elements analyzes for human health has been understood once again.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2023-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48121947","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Resonances close to the first ionization threshold of selenium","authors":"W. Liang, F. Jia, Xi Sheryl Zhang, Fei Wang, Yu-Han Wang, Qian-Yi Wang, Jianhui Zhu, Xin-Yi Wang, Z. Zhong","doi":"10.1080/00387010.2023.2175872","DOIUrl":"https://doi.org/10.1080/00387010.2023.2175872","url":null,"abstract":"Abstract Relativistic multichannel theory has been used to calculate the even-parity Rydberg states and odd-parity autoionizing (AI) Rydberg spectrum converging to the limit of second and third excited core states of selenium (Se), taking into account the ionic core dipole polarization effect caused by the Rydberg electron. Six even-parity Rydberg series and are calculated, along with AI Rydberg states converging to or in or symmetry. In general, there is less than a 0.05 difference between calculated and experimental quantum defects. The influence of the perturbers on quantum defects and peak profiles has all been investigated. The accuracy of our calculations allows us to provide a reliable the assignment of the measured AI Rydberg states and the accompanying total angular momentum.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2023-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41825509","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The online in situ detection of plastic and its combustion smoke via laser-induced breakdown spectroscopy","authors":"Enlai Wan, Dongpeng Tian, Zhongmou Sun, Yuzhu Liu","doi":"10.1080/00387010.2023.2165505","DOIUrl":"https://doi.org/10.1080/00387010.2023.2165505","url":null,"abstract":"Abstract With the development of modern industry, it can be said that from industrial production to the basic necessities of life, plastic products can be seen everywhere. What follows is the disposal of plastic waste. How to deal with plastic waste correctly is closely related to people’s health and the earth’s environment. In this paper, laser-induced breakdown spectroscopy is applied for the online in situ detection of plastic and its combustion smoke. According to the spectrum obtained, the main components of plastics are Ca, Mg, Na, K, C, H and O. In the spectrum of smoke, the characteristic peaks of the elements C, H, O and N are observed. In addition, the online detection of heavy metal pollution is simulated. Finally, principal component analysis and error back propagation artificial neural networks were applied for the identification of different plastics and their combustion smoke, and the identification accuracy reaches 92.73% and 77.42% respectively. All the results indicate that laser-induced breakdown spectroscopy technology has great potential in the identification of similar objects and the monitoring of air pollutants.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2023-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44005360","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Metals levels in Sarda orientalis collected from the commercial landings of Karachi Fish Harbor, Pakistan (northern Arabian Sea) and assessment of likely health risks to the consumers","authors":"Quratulan Ahmed, L. Bat, Ayşah Öztekin, Qadeer Mohammad Ali, Farhana Shafiq Ghory, F. Yousuf","doi":"10.1080/00387010.2023.2165506","DOIUrl":"https://doi.org/10.1080/00387010.2023.2165506","url":null,"abstract":"Abstract Anthropogenic activities are the major source of chemical pollutants including heavy metals in the coastal ecosystem which may accumulate in the aquatic organisms through the food web. Metal contamination in the marine fish pose serious threat to human health. This study deals with the human health risks of metal accumulation from Sarda orientalis consumption. The quantities of heavy metals were investigated in muscle, gills, and liver of striped bonito from the commercial landings of Karachi Fish Harbor, Pakistan (northern Arabian Sea). Risk for human health was evaluated by iron, zinc, manganese, copper, lead, cadmium, estimated daily intake, hazard index, and risk index. The hazard index value is <1, indicating that the estimated exposure is below reference dose for the relevant metals for monsoon, winter, and pre-monsoon. The mean hazard index for iron, zinc, manganese, copper, lead, and cadmium was 1.20 × 10−2 for consumers. The mean risk index of lead for S. orientalis was 7.39 × 10−9. As a result, the metals did not exceed the World Health Organization’s and the United States Environmental Protection Agency’s toxicological reference.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2023-01-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46257753","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Probing the interactions of guanine on silver nanoparticles by surface-enhanced Raman spectroscopy on an electrochemical system","authors":"Jie Li","doi":"10.1080/00387010.2022.2162546","DOIUrl":"https://doi.org/10.1080/00387010.2022.2162546","url":null,"abstract":"Abstract As a typical deoxyribonucleic acid (DNA) base with diverse amino/imino groups, guanine has remarkable Raman activity; however, its Raman modes are largely forbidden in solid Raman measurements, which hinders full understanding of the chemistry of such DNA bases. Here a study on surface-enhanced Raman scattering (SERS) of guanine is reported by employing colloidal silver nanoparticles modified on the silver electrode as substrate. High-quality SERS spectra with potential dependence were obtained, shedding light on the varying adsorption behavior of guanine on the nano-surface. High-quality SERS spectra have also been obtained for picolinic acid molecules. The good stability and homogeneous size distribution of silver nanoparticle coatings provide a highly SERS-active substrate for detecting DNA-bases and probing their local interactions.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2023-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48723290","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Soft X-ray and susceptibility based magnetic resonance imaging to map iron distribution in apples: initial results to model iron storage in water-deficient or dehydrated biological tissue","authors":"S. Sarkar, Eric Lobel, Evans Lespinasse, Zoya Vinokur, Analia Basilicata, Sonia Orellana, Maria Orellana, Aaliyah Salmon, Joanna Syska, Aravis McBroom, Jian Wang, A. Riaz, Jodi Douglas","doi":"10.1080/00387010.2022.2162923","DOIUrl":"https://doi.org/10.1080/00387010.2022.2162923","url":null,"abstract":"Abstract Radiology departments have contributed significantly to greenhouse gases including release of toxic imaging contrast media to environment. We feel Radiology also has several spectroscopy and imaging tools that may apply to monitor and support cleaner environmental goals. The current manuscript is one of the firsts to prompt Radiology to move in that direction by non-invasive imaging of bio metals that are less abundant in biological tissues but play key roles as co-factors in tissue structure and function. Conventional analytical tools are mostly invasive and cannot characterize the native oxidation states of bio metals. We chose carbohydrate matrix of metal-rich fruits and optimized two non-invasive imaging methods to detect changes in bio metal distribution as the samples were allowed to dry over time. It complements our prior work in Tomography Journal that demonstrated breakdown of specific radiological contrast media causing inflow of lanthanides and iodinated compounds to agricultural products and alter homeostasis by chelation and transmetallation. We observed that in the 20–30 keV range, that is at low end of clinical X-ray, commercial mammography detectors can detect alkali, alkaline earth, and transition metals in fruit samples irrespective of their oxidation states with appropriate X-ray filters utilizing preferential photoelectric absorption while high field magnetic resonance imagers (MRI) can localize paramagnetic states of certain minerals due to their ability to accelerate proton T2* decay and was used here to study biological tissues at different stages of dehydration. We also observed a central, radial shift of iron distribution from cortex toward the core for partially dried Apples indicative of porosity changes with de-moisturization. However, at this time our approach is unable to convincingly separate the susceptibility effects of paramagnetic bio metals from susceptibility effects of porosity changes during dehydration. We believe this work has two novel aspects: first, that MRI and X-ray could be used for complementary roles to map distribution of paramagnetics rich species, and secondly, ionic transport during heat processing of agricultural products or crops grown in arid land can be monitored for altered bio metal distribution by low energy X-ray as well as by high field MRI. In vivo applications may be possible to exploit MR susceptibility of native bio metals to localize abnormal iron distribution in neurodegeneration.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2023-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41848398","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Identification of high-oil content soybean using hyperspectral reflectance and one-dimensional convolutional neural network","authors":"Yue-shuang Yang, Jianxin Liao, Hongbo Li, Kezhu Tan, Xihai Zhang","doi":"10.1080/00387010.2022.2160463","DOIUrl":"https://doi.org/10.1080/00387010.2022.2160463","url":null,"abstract":"Abstract It is of great significance to identify soybean seeds with high oil content since the oil content of soybean seeds decides oil yield. At present, related researches mostly used machine learning algorithm to identify soybean varieties with small samples. In this study, 5800 spectral data samples of 58 varieties in the range of 400–1000 nm were obtained. An acceptable method that combines hyperspectral imaging with one-dimensional convolutional neural network was proposed to distinguish high oilcontent soybean seeds. Moreover, traditional machine learning models, including support vector machine, k-nearest neighbor algorithm, and partial squares discriminant analysis, were also established in the experimental study. The effects of four preprocessing methods, namely moving window smoothing, standard normal variate, multivariate scattering correction, and Savitzky–Golay, were compared when building support vector machine-based identification models. The results showed that the model using multivariate scattering correction gave better test accuracy (94.5%), indicating that for this study, multivariate scattering correction was a more suitable method than others. Meanwhile, the study compared the performance of the four models by expanding the number of samples. The results showed that the proposed one-dimensional convolutional neural network model was more stable. The average accuracy of the training set and test set was 96% and 93%, respectively. Therefore, hyperspectral data combined with one-dimensional convolutional neural network was effective in identifying soybean seeds with high oil content.","PeriodicalId":21953,"journal":{"name":"Spectroscopy Letters","volume":null,"pages":null},"PeriodicalIF":1.7,"publicationDate":"2022-12-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48043855","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}