Article
Biochemistry & Molecular Biology
Sivakumaran Karthikeyan, Monica Maribel Mata-Miranda, Adriana Martinez-Cuazitl, Raul Jacobo Delgado-Macuil, Francisco Garibay-Gonzalez, Virginia Sanchez-Monroy, Alberto Lopez-Reyes, Marlon Rojas-Lopez, Daniel Enrique Rivera-Alatorre, Gustavo Jesus Vazquez-Zapien
Summary: This study compared the immune response in saliva associated with COVID-19 using two-dimensional correlation spectroscopy (2DCOS) and receiver operating characteristic (ROC) analysis, which has potential for non-invasive monitoring of the disease. The results showed biomolecular changes related to SARS-CoV-2 and demonstrated high sensitivity and specificity, confirming the effectiveness of this method in COVID-19 diagnosis.
BIOCHIMICA ET BIOPHYSICA ACTA-MOLECULAR BASIS OF DISEASE
(2023)
Article
Spectroscopy
Daniel Cozzolino, Anh Dao T. Phan, Michael Netzel, Heather Smyth, Yasmina Sultanbawa
Summary: The effects of drying and the addition of maltodextrin on Kakadu plum puree powder samples were evaluated using 2DCOS and NIR spectroscopy, providing insights into developing an effective and easy protocol for determining the drying method.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Physical
B. Velmurugan, L. Devaraj Stephen, S. Karthikeyan, S. Binu Kumari
Summary: The reduced cost of pesticide use in agricultural production leads to increased usage, resulting in serious threats to the aquatic environment. Fishes, as bioindicators of toxicants in the water, provide valuable information about the aquatic biota. The study of pesticide toxicity in fish is important for understanding and assessing the impact of pollution in the ecosystem.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Spectroscopy
Zhaosheng Fan, Tongguang Xu, Chengyong Jiang, Lida Wang, Suqin Sun, Qun Zhou
Summary: By dissolving copper chloride in [Bmim]Cl, the hydrogen bonds between [Bmim](+) and anions were analyzed. The hygroscopic process of [Bmim](2)[CuCl4] and [Bmim]Cl was monitored using ATR-FTIR, revealing that [Bmim](2)[CuCl4] has lower hygroscopic capacity and rate compared with [Bmim]Cl. Furthermore, the change of water molecular clusters and the behaviors of water molecules in the two ionic liquids were studied.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Microbiology
Jian-E Dong, Ji Zhang, Tao Li, Yuan-Zhong Wang
Summary: In this study, deep learning models were successfully established using 2DCOS images to identify the storage period of boletes, with the synchronous 2DCOS model showing the best performance. These models demonstrated high accuracy and generalization ability, playing a significant role in quality control and market management of boletes.
FRONTIERS IN MICROBIOLOGY
(2021)
Article
Food Science & Technology
Ziyun Yan, Honggao Liu, Tao Li, Jieqing Li, Yuanzhong Wang
Summary: This study analyzed the spectra of bolete species using different data pretreatment methods, and compared the modeling results of different models. The results showed that the ResNet model is the best model for bolete species identification.
LWT-FOOD SCIENCE AND TECHNOLOGY
(2022)
Article
Chemistry, Physical
Constantin Heshmatpour, Juergen Hauer, Frantisek Sanda
Summary: This study demonstrates the use of 2D line shapes from fifth-order coherent electronic signals (R-5-2D) to investigate correlated spectral fluctuations in molecular aggregates. A stochastic approach was developed to analyze fluctuations in correlated site and bi-exciton binding energies in the optical dynamics of Frenkel excitons. The peak tilt dynamics were found to be a measure for site energy disorder, inter-site correlation, and the strength of bi-exciton binding energy fluctuations.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Analytical
Li Wang, Jie-qing Li, Tao Li, Hong-gao Liu, Yuan-zhong Wang
Summary: Two methods, 2DCOS combined with deep learning and HPLC, were reported for analyzing the storage duration of porcini, both showing high accuracy in identifying the duration. The accuracy of the 2DCOS combined with deep learning method reached 100%, while the PLS-DA model based on the HPLC data matrix had an accuracy of 55.56-80%. These findings suggest that both methods are effective in determining the storage duration of porcini.
MICROCHEMICAL JOURNAL
(2021)
Article
Chemistry, Physical
Julian Luettig, Tobias Brixner, Pavel Maly
Summary: Exciton-exciton-interaction two-dimensional (EEI2D) spectroscopy is a technique used to study exciton dynamics in molecular systems and observe exciton diffusion. Anisotropy in EEI2D spectroscopy can be measured to identify different geometrical effects on exciton transport, providing insights into long-range exciton transport mechanisms. The research demonstrates the utility of anisotropy in distinguishing between different geometries and enhancing the understanding of exciton transport.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Nanoscience & Nanotechnology
Zheng-Tao Zhang, Qi-Qi Yang, Xiao-Juan Zhen, Zhan-Zu Feng, Xin-Ping Zhai, Xiao-Dong Zhang, Yi-Fan Huang, Qiang Wang, Hao-Li Zhang
Summary: This study evaluated the performance of 2D bismuthene for space applications under simulated radiation environment, revealing slight impact on its nonlinear optical properties, making it suitable for space mode-locking applications.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Spectroscopy
Jian-E Dong, Ji Zhang, Zhi-Tian Zuo, Yuan-Zhong Wang
Summary: A new method using two-dimensional correlation spectroscopy (2DCOS) and deep learning for the species discrimination of bolete mushrooms was proposed in this study. The method achieved high accuracy in identifying different species and a smartphone application was developed for practical use.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Instruments & Instrumentation
Ziyun Yan, Honggao Liu, Song Zhang, Jieqing Li, Yuanzhong Wang
Summary: Food safety is a significant concern, especially when it comes to bolete and other food products prone to counterfeit items. In this research, a fast and reliable method for bolete species identification was developed using Fourier transform near infrared spectroscopy (FT-NIR) combined with the random forest (RF) method. Additionally, the residual convolution neural network model (ResNet) showed excellent performance in bolete species identification, with advantages over the RF model.
INFRARED PHYSICS & TECHNOLOGY
(2022)
Article
Biochemistry & Molecular Biology
Hongyang Cui, Lina Xie, Guogang Zhang, Yue Zhao, Zimin Wei
Summary: Plenty of humic acid components compositions are contained in dissolved organic matter (DOM) derived from composting. The changes in DOM components were characterized using fluorescence signals. It was found that complex structure compounds were present at the end of the composting process, while simple structure DOM components were absent. The combination of EEM-PARAFAC with 2DCOS provided detailed information about the dynamics of DOM peaks in PARAFAC components.
Article
Food Science & Technology
Jian-E Dong, Zhi-Tian Zuo, Ji Zhang, Yuan-Zhong Wang
Summary: The study used a novel digital image method based on 2DCOS and i2DCOS to discriminate the geographical origins of Boletus edulis mushrooms. Results showed that the synchronous 2DCOS spectra model accurately classified samples from different regions with 100% accuracy in both the test and validation sets, demonstrating good discrimination performance. This new analytical method has potential applications in quality control of food, herb, and agricultural products.
Article
Chemistry, Analytical
JiaQi Yue, HengYu Huang, YuanZhong Wang
Summary: This study proposed an innovative and feasible spectral analysis method based on 2DCOS and Residual Neural Network, which successfully identified and analyzed 12 Paris species. The research found that synchronous 2DCOS is more suitable for the identification and analysis of complex mixed systems compared to asynchronous 2DCOS, while 2DCOS modeling based on feature band fusion strategy has better model performance and is also suitable for small sample analysis.
MICROCHEMICAL JOURNAL
(2021)
Article
Chemistry, Physical
Xinlei Chen, Shiyi Chen, Xuele Lin, Jingxuan Zhou, Xingjun Gao, Yaoqi Zhen, Xiaodan Ma, Shouwen Jin, Linfang Shi, Hui Liu, Daqi Wang
Summary: Nine mixed-ligand Cd2+ complexes with different geometric structures were synthesized and characterized. The complexes exhibit various coordination modes and form both intra- and intermolecular hydrogen bonds.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Rupali Mahajan, Abhishek Sharma, Bhagyashree Patra, Lijo Mani, Parul Grover, Sandeep Kumar, Santosh Kumar Guru, Gananadhamu Samanthula, Amol G. Dikundwar, Amit Asthana
Summary: This research article provides a comprehensive characterization and toxicological assessment of a photoisomeric impurity of the antianemic drug Roxadustat. The impurity has a distinct structure compared to the drug and its formation due to light exposure is a concern. Through various experiments, including single crystal XRD, physicochemical characterization, and in vitro cytotoxicity assays, the researchers confirmed the structure of the impurity, evaluated its conversion with Roxadustat, and assessed its toxicological activity. These findings contribute to the understanding of drug stability, safety, and formulation development.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Laila S. Alqarni, Azzah M. Alghamdi, Nuha Y. Elamin, A. Rajeh
Summary: The solution casting method was used to produce a new type of nanocomposites made of chitosan, gelatin, and co-doped ZnO nanoparticles. The addition of 3.5% co-doped ZnO nanoparticles improved the physicochemical characteristics and antimicrobial effects of the nanocomposites, indicating their significant potential in food packaging and energy storage.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Ruchi Gaur
Summary: The structure and intermolecular interactions of a newly synthesized bis-chalcone THXA were studied using experimental and computational methods. The importance of non-covalent interactions such as pi center dot center dot center dot pi, C-H center dot center dot center dot S, and C-H center dot center dot center dot pi was revealed.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Andrii Bazylevich, Leonid Patsenker, Sarit Aviel-Ronen, Gary Gellerman
Summary: Drug combination therapy is commonly used for treating various skin disorders, but its effectiveness is often limited. In this study, researchers synthesized conjugates of anti-pigmenting drugs and hyaluronic acid (HA) to improve treatment efficacy. These HA-drug conjugates exhibited measurable drug release profiles and demonstrated superior depigmentation effects compared to control groups in a swine model.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Xiaodan Ma, Xinlei Chen, Yaoqi Zhen, Xunjie Zheng, Chengzhe Shi, Shouwen Jin, Bin Liu, Bin Chen, Daqi Wang
Summary: Cocrystallization experiments between minoxidil and aryl acids coformers resulted in the successful formation of multi-component samples. The nature of these samples was determined using various techniques and their structural and supramolecular aspects were investigated. The outcomes revealed the importance of nonbonding contacts and different types of interactions in stabilizing and expanding the crystal structures.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Najla A. Alshaye, Magdy A. Ibrahim, Al-Shimaa Badran
Summary: The chemical behavior of 3-substituted-6,8-dimethylchromones towards phenylhydrazine was examined. Different reaction conditions produced various products, and the molecular geometries and reactivity descriptors of the compounds were also investigated. The results suggest that these compounds are suitable for nonlinear optical applications.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Hayette Alliouche, Houria Bouria, Rafik Bensegueni, Mounia Guergouri, Abdelmalek Bouraiou, Ali Belfaitah
Summary: In this paper, a combined experimental and theoretical study was conducted to synthesize and characterize new 2-quinolone-piperidine and -morpholine hybrids. The results from experiments were validated using computational calculations, and the affinity between these compounds and Acetylcholinesterase/Butyrylcholinesterase was estimated through molecular docking.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Wei-Min Chen, Juan-Juan Shao, Yi Zhang, Zhen-Dong Xue, Peng-Lai Liu, Jian-Ling Ni, Li-Zhuang Chen, Qiang Gao, Fang-Ming Wang
Summary: This study synthesized and characterized a novel Mn-based LMOF, and achieved good results in detecting heavy metal Al3+ in water, showing good stability, high selectivity and sensitivity. This provides new insights into the potential applications of Mn-based MOFs in chemical sensing.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Jun-Xia Li, Yi-Jing Lu, Ke-Ying Quan, Li-Bing Wu, Xun Feng, Wei-Zhou Wang
Summary: This study synthesized two cobalt(II) complexes and analyzed their crystal structures using single-crystal X-ray diffraction. The results showed that the crystal structures of these complexes were different, and they exhibited different crystal packing and magnetic properties.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Yang Li, Yan Zhang, Hong Xu, Min Li, Zhen Li, Zi-yu Song, Ji-shi Chen, Yan-Jun Liu, Yong Sun, Zhao Yang
Summary: This study reports the synthesis and solid-state characterization of a new pharmaceutical cocrystal, PRO-BPE, which can enhance the solubility of the highly water-insoluble prodrug probenecid. The PRO-BPE cocrystals were found to have superior water solubility compared to pure PRO. This research provides valuable insights into improving the solubility of poorly soluble drugs.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Lucas G. B. Felicio, Bianca B. M. Vieira, Ivana S. Lula, Renata Diniz, Frank Alexis, Flavio B. Miguz, Frederico B. De Sousa
Summary: A novel spiropyran derivative was synthesized for heavy metals sensing in water. The results demonstrated that the new derivative can serve as a rapid, sensitive, and simple tool for detecting Hg2+ ions in water with high selectivity.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Junqing Meng, Jie Wang, Lijuan Wang, Chunhui Lyu, Haiyan Chen, Yingpei Lyu, Baisheng Nie
Summary: Material modification with low surface energy can achieve lower surface free energy on micro-and nano-rough structures, which is crucial for developing superhydrophobic surfaces. In this study, attapulgite (APT) was modified with alkylamine, alkylammonium salt, and stearic acid, and the interaction between low surface materials and attapulgite was explained. The results showed that the hydrophobicity of APT was significantly modified by the modifiers, and the surface free energy of the composites first decreased and then increased with increasing molecular number of low surface energy monomers.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Karan Goswami, Dipak Das, Parthasarathi Bera, Sounak Roy, Md. Motin Seikh, Prasanta Kumar Sinha, Arup Gayen
Summary: This work presents the development of a simple and highly active heterogeneous Pd catalyst for Suzuki-Miyaura carbon-carbon cross-coupling reaction. The NiPdFe-1 catalyst shows the best activity and stability among the prepared catalysts. It efficiently promotes the coupling reaction between aryl bromide and phenyl boronic acid under mild reaction conditions with high isolated yields.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Ekta Pardhi, Devendra Singh Tomar, Rahul Khemchandani, Gananadhamu Samanthula, Pankaj Kumar Singh, Neelesh Kumar Mehra
Summary: The main aim of this study was to prepare a drug-drug coamorphous system to improve the physiochemical properties, solubility and stability of Apremilast and Indomethacin. Various solid-state characterization techniques were used to characterize the prepared system. Molecular level interactions were studied using molecular modeling and ATR-FTIR and 1H NMR. Solubility and dissolution studies showed the benefits of the coamorphous system. The system was found to be stable for a period of five months. Permeation study also demonstrated improved flux for both drugs compared to their crystalline forms. The coamorphous system showed anti-psoriatic and anti-melanogenic activity based on molecular docking results. Overall, the developed CAM-based supersaturated system exhibited improved physicochemical properties and physical stability.
JOURNAL OF MOLECULAR STRUCTURE
(2024)