Article
Chemistry, Physical
Kalpana Sharma, Raveendra Melavanki, Sudhir M. Hiremath, Raviraj Kusanur, H. S. Geethanjali, Nagaraja Nagaraja
Summary: In this study, the compounds 3-(2,4-Dichloro-phenyl)-1-pyridin-3-yl-propenone (3DPP) and 5-Phenyl-1-pyridin-3yl-penta-2,4-dien-1-one (5PPD) were synthesized and characterized using spectroscopic and computational methods. The optimized structures and geometric parameters were obtained and compared with experimental data. Molecular docking studies and other analyses were performed to understand the properties of these compounds.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Multidisciplinary Sciences
Kairit Eha, Tonis Pehk, Ivo Heinmaa, Aleksei Kaleda, Katrin Laos
Summary: In this study, short-term heat treatment was found to have a significant impact on the structure, molecular weight, and gel rheology of commercial carrageenans. Heat caused desulphation and degradation of furcellaran galactans, leading to a decrease in viscosity and gel hardness. Storage modulus values of carrageenan gels decreased with increasing treatment temperature, with the greatest decrease seen in kappa/lambda-carrageenan gels.
Article
Multidisciplinary Sciences
Shima Keisandokht, Valerie Orsat, Salwa Karboune, Bhalamurugan Gatamaneni Loganathan
Summary: Microwave-assisted extractions (MAE) of hydrocolloids from basil seed, fenugreek seed, and psyllium seed husk showed higher extraction yields and less destructive effects on functional properties compared to conventional heating extraction (CHE). The extracted hydrocolloids exhibited similar dielectric properties and shear-thinning behavior, with psyllium seed husk showing the highest viscosity. Dynamic flow measurements indicated weak gel characteristics for basil seed husk and psyllium seed husk hydrocolloids.
ARABIAN JOURNAL FOR SCIENCE AND ENGINEERING
(2022)
Article
Spectroscopy
T. Valarmathi, R. Premkumar, M. R. Meera, A. Milton Franklin Benial
Summary: The DFT studies on the ACAQ molecule include detailed vibrational and spectroscopic investigations, with experimental validation. The analysis reveals the potential bioactivity of ACAQ as an inhibitor for c-Met Kinase protein associated with thyroid cancer, paving the way for the development of novel drugs.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Biochemistry & Molecular Biology
Can Alasalvar, Nuri Ozturk, Halil Gokce, Aytac Guder, Emre Mentese, Hakan Bektas
Summary: The structural, spectroscopic and electronic properties of a triazole compound were analyzed both theoretically and experimentally, and its radical scavenging activities were evaluated and compared with standard compounds.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Engineering, Environmental
T-W Tan, N. H. H. Abu Bakar, M. Abu Bakar, N. N. Abdul Talib
Summary: The degradation of chitosan using HNT-La3+ catalysts was studied, showing that the deacetylation increased and viscosity decreased with higher La3+ content and longer degradation time. This led to an increase in water solubility of the degraded chitosan. TGA results indicated that degraded chitosan samples underwent degradation more readily due to their lower thermal stabilities compared to chitosan.
JOURNAL OF POLYMERS AND THE ENVIRONMENT
(2022)
Article
Chemistry, Organic
Murugavel Saminathan, Mohan Raj Jayakumar, Ravikumar Chandrasekaran, Ranganathan Raja, Jaabil George, Ponnuswamy Alagusundaram
Summary: The study synthesized N-phenylbenzo[g]indazole derivatives using a solvent-free granulating methodology and characterized their properties through experimental and theoretical methods. The structures and vibrational properties of the compounds were compared using XRD and DFT calculations, with good agreement between theoretical and experimental values. The synthesized molecules were also tested for drug-likeness, antibacterial, and antifungal activities, showing promising inhibitory effects.
JOURNAL OF HETEROCYCLIC CHEMISTRY
(2021)
Article
Chemistry, Physical
S. Selvakumari, C. Venkataraju, S. Muthu, Ahmad Irfan, A. Saral
Summary: In this study, the upgraded geometrical structure, electronic and vibrational features of 5-chloro-2-hydroxypyridine were investigated using the B3LYP method with 6-311++G (d, p) basis set. Various molecular properties such as FT-IR and FT-Raman spectra, interaction energy, and electron density were analyzed. Additionally, drug likeness, environmental toxicity properties, and molecular docking were conducted to assess the compound's properties.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Ibrahim Alfurayj, Rathiesh Pandian, Sarah Springer, Clemens Burda
Summary: A critical factor in achieving tunability in DESs is the variation of HBAs and HBDs. Choline fluoride-based DESs, such as EthalineF, were synthesized and characterized for the first time. Various spectroscopic techniques were used to study EthalineF, and measurements of polarity, density, viscosity, and conductivity were collected. The results showed that EthalineF has a larger solvodynamic radius compared to Ethaline, explaining the lower conductivity despite higher fluidity and solvation dynamics.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Debora H. Almeida de Brito, Francisco W. Q. Almeida-Neto, Lyanna R. Ribeiro, Emanuel P. Magalhaes, Ramon R. P. P. Bezerra de Menezes, TiagoL. Sampaio, Alice M. C. Martins, Paulo N. Bandeira, Marcia M. Marinho, Emmanuel S. Marinho, Antonio C. H. Barreto, Pedro de Lima-Neto, Gilberto D. Saraiva, Kirley M. Canuto, Helcio S. dos Santos, Alexandre M. R. Teixeira, Nagila M. P. Silva Ricardo
Summary: The study investigated the inhibitory effects of the chalcone BNZTHP against T. cruzi, demonstrating higher activity on trypomastigote forms and a more powerful inhibitory effect compared to benznidazole. Molecular docking studies indicated good affinity of the compound towards key enzymes in T. cruzi, making it a promising candidate for Chagas disease treatment development.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Zha Wei, Lin Baiquan, Liu Tong
Summary: The microscopic structure of coal samples from the Pingdingshan mining area in China was studied using FT-IR and C-13-NMR, and a periodic structure model of coal was constructed based on molecular mechanics and molecular dynamics. The model was found to accurately represent the structural information of the coal sample, and the simulated methane adsorption curves showed good agreement with the experimental results.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Shivaraj B. Radder, Raveendra Melavanki, Umesharaddy Radder, Sudhir M. Hiremath, Raviraj Kusanur, Seema S. Khemalapure
Summary: The present article presents the synthesis and characterizations of 3-(2-hydroxy-3-methoxy-phenyl) 1 (3-nitro-pheny1)-propenone using experimental techniques and computational methods. The comparison between experimental and theoretical data confirms the accuracy of the computational results and provides a better understanding of the experimental spectra. In addition, the properties of the molecule, including NMR analysis and molecular docking studies, are investigated.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
A. Ram Kumar, S. Selvaraj, K. S. Jayaprakash, S. Gunasekaran, S. Kumaresan, J. Devanathan, K. A. Selvam, L. Ramadass, M. Mani, P. Rajkumar
Summary: The spectroscopic properties of syringaldehyde were studied using FT IR, FT Raman, and NMR techniques, as well as high-level quantum chemical calculations. The molecular properties of syringaldehyde were investigated to confirm its structure, and both experimental and theoretical findings were in complete agreement.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Sibel Bilgili, Fehmi Bardak, Etem Kose, Ahmet Atac
Summary: This study examines the spectroscopic and electronic properties of imidazole-based ionic liquids (ILs) using experimental and theoretical approaches. The study provides insights into the structural, vibrational, and electronic characteristics of ILs through various calculations and analytical techniques. The results contribute to a better understanding of the physicochemical properties of ILs.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Green & Sustainable Science & Technology
Kristina Amaleviciute-Volunge, Jonas Volungevicius, Justinas Ceponkus, Rasa Platakyte, Ieva Mockeviciene, Alvyra Slepetiene, Viia Lepane
Summary: This study evaluates soil organic matter (SOM) quality indicators in renaturalized histosols, focusing on molecular indicators of dissolved organic matter (DOM) and hydrophobicity of humic acid (HA). The results show significant changes in SOM content in the topsoil layer, influenced by previous tillage and soil genesis. It suggests that perennial grasses and legumes are beneficial for maintaining soil organic carbon stability.
Article
Food Science & Technology
Claudia Amorim, Beatriz B. Cardoso, Sara C. Silverio, Jessica C. Silva, Joana Alves, Maria Alcina Pereira, Ramon Moreira, Ligia R. Rodrigues
Summary: This study explores the use of prebiotic supplementation and sugar reduction in pastry products to increase their nutritional and commercial value. The results show that both commercial agave inulin and galacto-oligosaccharides have prebiotic potential, with differences in their effects on gut microbiota. The modified muffins with reduced sugar content showed comparable texture parameters to commercial ones, indicating good consumer acceptance.
Article
Biotechnology & Applied Microbiology
Mauro Gisbert, Manuel Barcala, Cristina M. Rosell, Jorge Sineiro, Ramon Moreira
Summary: Aqueous extracts were obtained from Ascophyllum nodosum brown edible seaweeds using continuous ultrasound-assisted extraction. The study investigated the effect of sonication time, sonication amplitude, and solvent-solid ratio on the extract features, and employed a response surface method to establish the relationship between chemical composition and operation conditions. Positive linear correlations were found between antioxidant activity and total polyphenols content.
JOURNAL OF APPLIED PHYCOLOGY
(2021)
Article
Chemistry, Applied
Andrea Aleixandre, Yaiza Benavent-Gil, R. Moreira, Cristina M. Rosell
Summary: This study aimed to investigate the digestion rate and degree of starch gels from different botanical sources and the impact of gel microstructure on starch digestibility. The research found that the structure and amylose content of starch gels were closely correlated with the digestion rate.
FOOD HYDROCOLLOIDS
(2021)
Article
Food Science & Technology
Leticia Montes, Maria Santamaria, Raquel Garzon, Cristina M. M. Rosell, Ramon Moreira
Summary: The addition of sodium alginates with different average molecular sizes and nature significantly affected the viscoelasticity and hydrolysis rate of corn starch gels.
Article
Chemistry, Applied
Andrea Aleixandre, Jose Vicente Gil, Jorge Sineiro, Cristina M. Rosell
Summary: Phenolic acids play a role in modulating the activity of starch digestive enzymes, with their interaction with enzymes or starch potentially affecting the inhibition. The study revealed that different phenolic acids exhibited varied inhibitory effects on alpha-amylase and alpha-glucosidase, with some interactions influenced by the presence of starch in the system.
Article
Food Science & Technology
Mauro Gisbert, Andrea Aleixandre, Jorge Sineiro, Cristina M. Rosell, Ramon Moreira
Summary: This paper studied the effect of blending procedures between seaweed flour and corn starch on the interactions between polyphenols and starch. It found that different blending methods resulted in different interactions and enhanced the retention of polyphenols, achieving starchy foods with high bioactivity.
Article
Food Science & Technology
Leticia Montes, Mauro Gisbert, Ramon Moreira
Summary: The water sorption isotherms of alginates with different structural features were studied, and the optimal storage conditions were determined. A model based on the alginate monomers was proposed for estimating the water sorption isotherms.
JOURNAL OF FOOD PROCESSING AND PRESERVATION
(2022)
Article
Chemistry, Medicinal
Mauro Gisbert, Jorge Sineiro, Ramon Moreira
Summary: The isolation and chemical characterization of phlorotannins have gained attention recently due to their health-promoting benefits. This study used flow-cell ultrasound-assisted extraction with different solvents to extract phlorotannins from algae. The results showed that the acetone:water mixture had higher polyphenols content, carbohydrates, and antioxidant activities compared to double-distilled water. Purification of the double-distilled water extract led to similar polyphenols content, decreased carbohydrates, and increased antioxidant activity. The oxidation process of the purified extract was also investigated, with severe oxidation conditions having the most significant impact on reducing polyphenols and antioxidant activities. Dialysis of the purified extract resulted in the main bioactive fraction of phlorotannins being obtained from 10 to 20 kDa. Analysis of the extracted compounds revealed the presence of phlorotannins in the Ascophyllum nodosum extracts.
Review
Biology
Maria Lopez-Pedrouso, Jose M. Lorenzo, Juan de Dios Alche, Ramon Moreira, Daniel Franco
Summary: In recent years, there has been an increasing demand for novel food in developed countries. Researchers are investigating food proteins from vegetables, fungi, bacteria, and insects to introduce them into alternative meat options, beverages, baked goods, and more. The main challenge lies in ensuring food safety, particularly in detecting and quantifying novel allergens for appropriate labeling. The study of plant and animal food allergens has been conducted, with a need for new methods for screening potential allergens and the implementation of bioinformatic tools. Additionally, targeted proteomics will be vital for quantifying these hazardous proteins and building an effective surveillance network.
Review
Biochemistry & Molecular Biology
Mauro Gisbert, Daniel Franco, Jorge Sineiro, Ramon Moreira
Summary: Seaweeds are attracting attention for their potential health benefits and high levels of bioactive compounds. This review focuses on exploring the health-promoting properties of seaweeds, particularly phlorotannins, which are known for their antioxidant and antidiabetic properties. Various extraction methods, such as solid-liquid extraction, ultrasound-assisted extraction, and microwave-assisted extraction, are examined for their effectiveness in isolating phlorotannins. The chemical structure, isolation, and characterization methods of phlorotannins are discussed, along with their antioxidant activity and inhibitory capacities against digestive enzymes.
Article
Chemistry, Physical
Jessica Ramos, Santiago Arufe, Harlei Martin, Denise Rooney, Robert B. P. Elmes, Andrea Erxleben, Ramon Moreira, Trinidad Velasco-Torrijos
Review
Chemistry, Applied
Xingran Kou, Dongdong Su, Fei Pan, Xiwei Xu, Qingran Meng, Qinfei Ke
Summary: This review provides a systematic discussion of the application of molecular dynamics (MD) simulations in aroma compounds (ACs)/cyclodextrins (CDs) inclusion complexes (ICs). It covers the establishment of the simulation process, parameter selection, model evaluation, and various application cases, summarizing the major achievements and challenges of this method.
CARBOHYDRATE POLYMERS
(2024)
Review
Chemistry, Applied
Haoyu Yu, Quanbin Zhang, Ammad Ahmad Farooqi, Jing Wang, Yang Yue, Lihua Geng, Ning Wu
Summary: Brown algae are rich in fucoidan, which has been found to have anti-cancer and anti-metastasis effects. Fucoidan inhibits tumor cell growth, proliferation, and metastasis, and also promotes immune responses in the tumor microenvironment.
CARBOHYDRATE POLYMERS
(2024)
Review
Chemistry, Applied
Liang Dong, Yanan Li, Hailin Cong, Bing Yu, Youqing Shen
Summary: Gene therapy is a revolutionary treatment that requires suitable vectors for protecting and releasing exogenous nucleic acids in target cells. Chitosan, as a non-viral vector, has gained attention due to its good biocompatibility and ability to load large amounts of nucleic acids. This paper summarizes the potential of chitosan and its derivatives as gene delivery vector materials, discusses factors influencing transfection efficiency, performance evaluation, ways to optimize infectious efficiency, and current research development directions. It also provides an outlook on the future prospects of chitosan.
CARBOHYDRATE POLYMERS
(2024)
Article
Chemistry, Applied
Ana Iglesias-Mejuto, Beatriz Magarinos, Tania Ferreira-Goncalves, Ricardo Starbird-Perez, Carmen Alvarez-Lorenzo, Catarina Pinto Reis, Ines Ardao, Carlos A. Garcia-Gonzalez
Summary: This study developed a novel processing strategy to manufacture drug-loaded and personalized aerogels with nanostructures. The aerogels demonstrated bioactivity and antimicrobial effects, promoting bone regeneration and preventing infections in bone tissue engineering.
CARBOHYDRATE POLYMERS
(2024)
Article
Chemistry, Applied
Zhenxu Shi, Dimei Yang, Yan Zhou, Xinyu Chen, Lin Gan, Jin Huang
Summary: This study proposes a micro-assembly method to improve the photoluminescent properties of crystalline cellulose nanocrystals (CNCs) by organizing them within a sub-micrometer-sized metal-organic framework and coating with TiO2. The TiO2 coating prevents CNC assembly breakdown and allows information to be revealed using screenprinted labels for anti-counterfeiting purposes.
CARBOHYDRATE POLYMERS
(2024)
Article
Chemistry, Applied
Xuejiao Liu, Bin Fu, Jierong Chen, Zhenyu Sun, Dongdong Zheng, Zhonghua Li, Bing Gu, Ying Zhang, Haojie Lu
Summary: Liver disease is a major cause of global mortality, and identifying biomarkers for diagnosing its progression is crucial for improving outcomes. Targeted mass spectrometry is a powerful tool for verifying biomarker candidates and clinical applications, particularly for glycoproteins translation. However, the limitation of analyzing only one sample per run has become apparent. In this study, a high-throughput intact N-glycopeptides quantification strategy was developed, allowing the validation of 20 samples per run with an average analysis time of 3 minutes per sample. The strategy was applied in a cohort of 461 serum samples and identified a panel of 10 IgG N-glycopeptides that have strong clinical utility in evaluating the severity of liver disease.
CARBOHYDRATE POLYMERS
(2024)
Article
Chemistry, Applied
Qian Wang, Hao Jiang, Hongli Zhang, Weiqiao Lu, Xiao Wang, Wenfeng Xu, Jia Li, Youjing Lv, Guoyun Li, Chao Cai, Guangli Yu
Summary: This study proposes a novel strategy of antibody-beta-glucan conjugates (AGC) to enhance the antitumor immune response to immune checkpoint blockade (ICB) therapy. AGC demonstrated powerful tumor suppression and promoted interaction between tumor cells and dendritic cells (DCs), thereby enhancing immunotherapeutic benefits.
CARBOHYDRATE POLYMERS
(2024)
Article
Chemistry, Applied
Chaeyeon Lee, Sojeong Lee, Sang Wook Kang
Summary: The study aims to enhance the properties of porous membranes by addressing the limitations associated with phase separation. By using cellulose acetate and citric acid, the researchers were able to fabricate membranes with improved mechanical strength and thermal stability. The cross-linking effect of citric acid resulted in a more uniform pore structure and higher porosity.
CARBOHYDRATE POLYMERS
(2024)
Review
Chemistry, Applied
Tejaswini Kolipaka, Giriraj Pandey, Noella Abraham, Dadi A. Srinivasarao, Rajeev Singh Raghuvanshi, P. S. Rajinikanth, Vidya Tickoo, Saurabh Srivastava
Summary: This review focuses on the design and application of polysaccharide-based hydrogel wound dressings, highlighting aspects such as biocompatibility, biodegradability, drug entrapment, moisturizing ability, swelling, and mechanical properties. Additionally, various crosslinking methods and recent developments in stimuli-responsive hydrogels are discussed.
CARBOHYDRATE POLYMERS
(2024)
Article
Chemistry, Applied
Anqi Xu, Nan Zhang, Shixing Su, Hongyu Shi, Daoqiang Lu, Xifeng Li, Xin Zhang, Xin Feng, Zhuohua Wen, Gengwu Ma, Mengshi Huang, Chi Huang, Yuqi Hu, Hao Yuan, Qinwen Liu, Daogang Guan, Jun Wang, Chuanzhi Duan
Summary: The study presents a one-pot radical polymerization method to fabricate a hydrogel with adhesive properties, which can effectively treat bacterial-infected diabetic wounds and accelerate wound healing.
CARBOHYDRATE POLYMERS
(2024)
Article
Chemistry, Applied
Montarop Yamabhai, Munthipha Khamphio, Thae Thae Min, Chai Noy Soem, Nguyen Cao Cuong, Waheni Rizki Aprilia, Krisanai Luesukprasert, Karsidete Teeranitayatarn, Atthaphon Maneedaeng, Tina R. Tuveng, Silje B. Lorentzen, Simen Antonsen, Paiboon Jitprasertwong, Vincent G. H. Eijsink
Summary: The study investigates the bioconversion of chitosan into soluble anti-inflammatory chitosan oligosaccharides (CHOS) using an enzyme. The results show that the generated CHOS have anti-inflammatory activity, but the magnitude of the activity depends on the substrate and production process. Different methods of dissolving chitosan also affect the properties of CHOS. The study highlights the importance of quality assurance in CHOS preparations.
CARBOHYDRATE POLYMERS
(2024)
Article
Chemistry, Applied
Wen Cao, Jiangping Wu, Xinya Zhao, Zixu Li, Jie Yu, Taili Shao, Xuefeng Hou, Lutan Zhou, Chunfei Wang, Guodong Wang, Jun Han
Summary: In this study, a water-soluble polysaccharide (PLP1) was successfully isolated and purified from Pueraria lobata. It was found that PLP1 was composed of specific glycosidic units and exhibited a better free radical-scavenging ability. Moreover, PLP1 effectively protected the liver against acute alcoholic liver disease (ALD) in mice.
CARBOHYDRATE POLYMERS
(2024)
Article
Chemistry, Applied
Ya Su, Yaqian Liu, Xueyan Hu, Yueqi Lu, Jinyuan Zhang, Wenbo Jin, Wang Liu, Yan Shu, Yuen Yee Cheng, Wenfang Li, Yi Nie, Bo Pan, Kedong Song
Summary: A 3D printed scaffold based on carbon dots-curcumin nano-drug release has been developed for drug delivery after breast cancer surgery. The scaffold showed effective inhibition of tumor growth, antibacterial activity, and promotion of wound healing, making it a promising approach for preventing tumor recurrence.
CARBOHYDRATE POLYMERS
(2024)
Article
Chemistry, Applied
Ekaterina Sokolova, Diane Jouanneau, Antonin Chevenier, Murielle Jam, Nathalie Desban, Pierre Colas, Elizabeth Ficko-Blean, Gurvan Michel
Summary: Carrageenans, a compound synthesized in red algae, have various biological properties and are valuable in the pharmaceutical and cosmetic industries. Their fine structure affects wound healing, oxidative processes, hemostasis, and inflammation. Enzymatic modification of carrageenans produces oligosaccharides that bind to natural human serum antibodies and specific antibodies, showing potential for therapeutic applications.
CARBOHYDRATE POLYMERS
(2024)
Article
Chemistry, Applied
Yan Shi, Miao Yu, Kaijin Qiu, Tiantian Kong, Chunjing Guo, Wenxue Zhang, Daquan Chen, Ming Kong
Summary: In this study, functionalized transfersomes were developed to co-deliver doxorubicin and 1MT towards primary tumors and tumor draining lymph nodes via transdermal administration using microneedles. The results showed that the nano-complexed microneedles exhibited a stronger suppression in tumor growth compared to the intravenous group.
CARBOHYDRATE POLYMERS
(2024)
