Pub Date : 2026-02-03DOI: 10.3390/molecules31030531
Dominik Kľoc, Bianca Dubiková, Simona Žiláková, Ján Sykora, Michaela Šuliková, Slavomír Kurhajec, Ján Sabo, Tomáš Guman, Marek Šarišský
SLAMF7, also known as CD319, a SLAM (signaling lymphocytic activation molecule) family receptor, is relatively weakly expressed on chronic lymphocytic leukemia (CLL) B cells. This study evaluated the ability of elotuzumab (E), an anti-SLAMF7/CD319 antibody, to induce antibody-dependent cellular cytotoxicity (ADCC) against CLL cell lines (MEC-1, MEC-2, CI, HG-3, PGA-1, WA-OSEL). ADCC was assessed by flow cytometry using E (100 μg/mL), rituximab (R, 100 μg/mL), and their combination (E + R). CLL lines served as targets (T), while peripheral blood mononuclear cells (PBMCs) or NK cells from healthy donors served as effectors (E) at an 8:1 E:T ratio for 4 h. With PBMCs, E-induced ADCC ranged from 1.3 ± 1.2% (PGA-1) to 14.6 ± 8.1% (MEC-1); R-induced ADCC ranged from 9.2 ± 4.6% (PGA-1) to 16.6 ± 9.4% (WA-OSEL). With NK cells, E-induced ADCC ranged from 1.8 ± 3.7% (PGA-1) to 27.3 ± 4.7% (MEC-1); R-induced ADCC ranged from 5.1 ± 4.3% (PGA-1) to 27.5 ± 13.6% (CI). E outperformed R in MEC-1, while R was superior elsewhere. Cell lines with higher SLAMF7/CD319 expression displayed increased sensitivity to E. Cell lines with del17p showed higher SLAMF7/CD319 expression. The combination of E + R showed no significant synergy over monotherapies. In conclusion, elotuzumab induced significant ADCC in CLL cells, warranting further therapeutic evaluation.
{"title":"The Anti-SLAMF7 Antibody, Elotuzumab, Induces Antibody-Dependent Cellular Cytotoxicity Against CLL Cell Lines.","authors":"Dominik Kľoc, Bianca Dubiková, Simona Žiláková, Ján Sykora, Michaela Šuliková, Slavomír Kurhajec, Ján Sabo, Tomáš Guman, Marek Šarišský","doi":"10.3390/molecules31030531","DOIUrl":"10.3390/molecules31030531","url":null,"abstract":"<p><p>SLAMF7, also known as CD319, a SLAM (signaling lymphocytic activation molecule) family receptor, is relatively weakly expressed on chronic lymphocytic leukemia (CLL) B cells. This study evaluated the ability of elotuzumab (E), an anti-SLAMF7/CD319 antibody, to induce antibody-dependent cellular cytotoxicity (ADCC) against CLL cell lines (MEC-1, MEC-2, CI, HG-3, PGA-1, WA-OSEL). ADCC was assessed by flow cytometry using E (100 μg/mL), rituximab (R, 100 μg/mL), and their combination (E + R). CLL lines served as targets (T), while peripheral blood mononuclear cells (PBMCs) or NK cells from healthy donors served as effectors (E) at an 8:1 E:T ratio for 4 h. With PBMCs, E-induced ADCC ranged from 1.3 ± 1.2% (PGA-1) to 14.6 ± 8.1% (MEC-1); R-induced ADCC ranged from 9.2 ± 4.6% (PGA-1) to 16.6 ± 9.4% (WA-OSEL). With NK cells, E-induced ADCC ranged from 1.8 ± 3.7% (PGA-1) to 27.3 ± 4.7% (MEC-1); R-induced ADCC ranged from 5.1 ± 4.3% (PGA-1) to 27.5 ± 13.6% (CI). E outperformed R in MEC-1, while R was superior elsewhere. Cell lines with higher SLAMF7/CD319 expression displayed increased sensitivity to E. Cell lines with del17p showed higher SLAMF7/CD319 expression. The combination of E + R showed no significant synergy over monotherapies. In conclusion, elotuzumab induced significant ADCC in CLL cells, warranting further therapeutic evaluation.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"31 3","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12899419/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146181418","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-03DOI: 10.3390/molecules31030530
Igor Artyukov, Gregory Arutyunov, Dmitrii Dragunov, Nikolay Melnik, Elena Perevedentseva, Vadim M Mitrokhin, Anna Sokolova
This study investigates the molecular and mechanical effects of sodium accumulation in myocardial tissue using a combination of physiological measurements and Raman spectroscopy. Male Wistar rats were maintained on normal- and high-salt diets to induce differential sodium loading in cardiac tissue. Hemodynamic and mechanical analyses revealed increased myocardial stiffness and altered contractile parameters in the high-salt group. Raman microspectroscopy of myocardial sections demonstrated distinct spectral changes, particularly in regions corresponding to glycosaminoglycan (GAG), collagen, and its component, proline. Enhanced Raman signals near 1640 cm-1 in the Amide I range, 1246 cm-1 in the Amide III range, and in the 1030-1070 cm-1 range indicated structural modifications of the GAG-collagen complex and an increased contribution of proline-rich collagen, consistent with elevated tissue rigidity. These findings support the concept that sodium deposition in the myocardium alters its molecular architecture and mechanical properties through GAG-mediated binding and collagen remodeling. This study provides new insights into the biophysical mechanisms linking sodium homeostasis to myocardial stiffness and diastolic dysfunction.
{"title":"Raman Investigation of Cardiac Tissues with Sodium-Induced High Stiffness.","authors":"Igor Artyukov, Gregory Arutyunov, Dmitrii Dragunov, Nikolay Melnik, Elena Perevedentseva, Vadim M Mitrokhin, Anna Sokolova","doi":"10.3390/molecules31030530","DOIUrl":"10.3390/molecules31030530","url":null,"abstract":"<p><p>This study investigates the molecular and mechanical effects of sodium accumulation in myocardial tissue using a combination of physiological measurements and Raman spectroscopy. Male Wistar rats were maintained on normal- and high-salt diets to induce differential sodium loading in cardiac tissue. Hemodynamic and mechanical analyses revealed increased myocardial stiffness and altered contractile parameters in the high-salt group. Raman microspectroscopy of myocardial sections demonstrated distinct spectral changes, particularly in regions corresponding to glycosaminoglycan (GAG), collagen, and its component, proline. Enhanced Raman signals near 1640 cm<sup>-1</sup> in the Amide I range, 1246 cm<sup>-1</sup> in the Amide III range, and in the 1030-1070 cm<sup>-1</sup> range indicated structural modifications of the GAG-collagen complex and an increased contribution of proline-rich collagen, consistent with elevated tissue rigidity. These findings support the concept that sodium deposition in the myocardium alters its molecular architecture and mechanical properties through GAG-mediated binding and collagen remodeling. This study provides new insights into the biophysical mechanisms linking sodium homeostasis to myocardial stiffness and diastolic dysfunction.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"31 3","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12900002/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146181311","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-03DOI: 10.3390/molecules31030535
Angel A J Torriero
Electrochemistry occupies a distinctive position within modern chemistry by providing a direct and controllable link between molecular structure, redox behaviour, and functional performance [...].
电化学通过在分子结构、氧化还原行为和功能性能之间提供直接和可控的联系,在现代化学中占有独特的地位。
{"title":"Electrochemistry of Organic and Organometallic Compounds.","authors":"Angel A J Torriero","doi":"10.3390/molecules31030535","DOIUrl":"10.3390/molecules31030535","url":null,"abstract":"<p><p>Electrochemistry occupies a distinctive position within modern chemistry by providing a direct and controllable link between molecular structure, redox behaviour, and functional performance [...].</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"31 3","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12899411/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146181421","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-02DOI: 10.3390/molecules31030517
Jiangqi Huang, Chenguang Zhou, Huiling Huang, Zhen Yang, Siyao Liu
Cold plasma (CP) is a novel non-thermal food processing technology characterized by low processing temperatures, high efficiency, and a pollution-free nature. It demonstrates promising application potential in food sterilization, preservation, and the degradation of mycotoxins. This review provides a comprehensive overview of recent advancements in the application of CP for food sterilization and mycotoxin degradation. It also critically analyzes the underlying degradation mechanisms of CP and the key factors affecting its decontamination efficacy. The application efficacy of CP across various food matrices is summarized, demonstrating its significant potential to reduce microbial loads and degrade major mycotoxins with minimal impact on food quality. Critical factors influencing treatment efficiency, particularly the matrix effect and process parameters, are analyzed. Furthermore, the review assesses the toxicological safety of the degradation products, citing evidence of reduced cytotoxicity in in vitro and in vivo models. It also discusses the major obstacles to industrial implementation, including limited penetration depth, challenges in equipment scale-up, and regulatory constraints. On this basis, the review outlines future research priorities, with particular emphasis on the development of intelligent control systems and the establishment of robust regulatory frameworks to support commercial application.
{"title":"Cold Plasma as a Promising Non-Thermal Strategy for Enhancing Food Safety: A Review of Microbial and Mycotoxin Decontamination.","authors":"Jiangqi Huang, Chenguang Zhou, Huiling Huang, Zhen Yang, Siyao Liu","doi":"10.3390/molecules31030517","DOIUrl":"10.3390/molecules31030517","url":null,"abstract":"<p><p>Cold plasma (CP) is a novel non-thermal food processing technology characterized by low processing temperatures, high efficiency, and a pollution-free nature. It demonstrates promising application potential in food sterilization, preservation, and the degradation of mycotoxins. This review provides a comprehensive overview of recent advancements in the application of CP for food sterilization and mycotoxin degradation. It also critically analyzes the underlying degradation mechanisms of CP and the key factors affecting its decontamination efficacy. The application efficacy of CP across various food matrices is summarized, demonstrating its significant potential to reduce microbial loads and degrade major mycotoxins with minimal impact on food quality. Critical factors influencing treatment efficiency, particularly the matrix effect and process parameters, are analyzed. Furthermore, the review assesses the toxicological safety of the degradation products, citing evidence of reduced cytotoxicity in in vitro and in vivo models. It also discusses the major obstacles to industrial implementation, including limited penetration depth, challenges in equipment scale-up, and regulatory constraints. On this basis, the review outlines future research priorities, with particular emphasis on the development of intelligent control systems and the establishment of robust regulatory frameworks to support commercial application.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"31 3","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12899451/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146180962","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-02DOI: 10.3390/molecules31030526
Waqas Razzaq, Jean Baptiste Mazzitelli, Anne Sylvie Fabiano Tixier, Maryline Abert Vian
Centella asiatica has emerged as a strategic biomass for the sustainable production of high-value biochemicals at the interface of traditional medicine and modern biotechnology. This review consolidates the current knowledge on its phytochemical diversity, emphasizing triterpenoid saponins-asiaticoside, madecassoside, asiatic acid, and madecassic acid-as core bioactive molecules relevant to pharmaceutical, dermatological, nutraceutical, and functional-ingredient applications. Advances in green extraction technologies, including ultrasound-assisted, microwave-assisted, ohmic-heating, and supercritical CO2 systems, have demonstrated superior efficiency in recovering high-purity biochemicals while significantly reducing solvent use, energy demand, and environmental impact compared with conventional methods. Complementary analytical and standardization platforms, such as HPLC, UPLC, and GC-MS, enable rigorous quality control across the entire value chain, supporting the development of reproducible and regulatory-compliant biochemical extracts. From a biomass valorization and biorefinery perspective, C. asiatica offers multiple metabolite streams that align with circular economy and field-to-market sustainability principles. Key challenges remain, including agronomic variability, scaling up green extraction, and supply chain resilience. However, emerging solutions, such as Good Agricultural and Collection Practices (GACP) guided cultivation, plant tissue culture, metabolic engineering, and integrated biorefinery frameworks, show strong potential for establishing a reliable and environmentally responsible production system. Collectively, C. asiatica represents a model species for sustainable biochemical production, combining scientific efficacy with industrial, economic, and ecological relevance.
{"title":"<i>Centella asiatica</i> as a Model Biomass for Sustainable Production of Biochemicals via Green Extraction and Purification Technologies: A Comprehensive Field-to-Market Review.","authors":"Waqas Razzaq, Jean Baptiste Mazzitelli, Anne Sylvie Fabiano Tixier, Maryline Abert Vian","doi":"10.3390/molecules31030526","DOIUrl":"10.3390/molecules31030526","url":null,"abstract":"<p><p><i>Centella asiatica</i> has emerged as a strategic biomass for the sustainable production of high-value biochemicals at the interface of traditional medicine and modern biotechnology. This review consolidates the current knowledge on its phytochemical diversity, emphasizing triterpenoid saponins-asiaticoside, madecassoside, asiatic acid, and madecassic acid-as core bioactive molecules relevant to pharmaceutical, dermatological, nutraceutical, and functional-ingredient applications. Advances in green extraction technologies, including ultrasound-assisted, microwave-assisted, ohmic-heating, and supercritical CO<sub>2</sub> systems, have demonstrated superior efficiency in recovering high-purity biochemicals while significantly reducing solvent use, energy demand, and environmental impact compared with conventional methods. Complementary analytical and standardization platforms, such as HPLC, UPLC, and GC-MS, enable rigorous quality control across the entire value chain, supporting the development of reproducible and regulatory-compliant biochemical extracts. From a biomass valorization and biorefinery perspective, <i>C. asiatica</i> offers multiple metabolite streams that align with circular economy and field-to-market sustainability principles. Key challenges remain, including agronomic variability, scaling up green extraction, and supply chain resilience. However, emerging solutions, such as Good Agricultural and Collection Practices (GACP) guided cultivation, plant tissue culture, metabolic engineering, and integrated biorefinery frameworks, show strong potential for establishing a reliable and environmentally responsible production system. Collectively, <i>C. asiatica</i> represents a model species for sustainable biochemical production, combining scientific efficacy with industrial, economic, and ecological relevance.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"31 3","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12899466/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146181092","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-02DOI: 10.3390/molecules31030525
Stanislava S Boyadzhieva, Flora V Tsvetanova, Jose A P Coelho, Plamena Staleva, Mariana Kamenova-Nacheva, Sabina Taneva, Roumiana P Stateva
A hybrid two-route strategy for converting Cornus mas L. stones into bioactive and other high-value compounds was developed and thoroughly evaluated. In Route 1, microwave-assisted extraction (MAE) is applied directly to the stones biomass following an experimental design created with Design Expert 11. Route 2 involves Soxhlet n-hexane extraction of the raw biomass, followed by MAE of the resulting defatted residue. The efficiency of the two routes was evaluated by comparing total polyphenol, flavonoid, and saponin content (TPC, TFC, TSC) and antioxidant activity (AA) of all obtained extracts, the fatty acid composition of MAE (route 1) and Soxhlet n-hexane extracts, and the metabolite composition of MAE extracts recovered in Route 1 and Route 2. The series of analyses performed involved GC-FID fatty acid profiling and composition determination using HPLC-HRMS/MS. These analyses showed that Soxhlet oil yield was 4.00 ± 0.18% with low AA, whereas subsequent MAE extracts had higher TPC, TFC, and TSC and 1.7-fold higher ABTS values than those of MAE Route 1. The increased AA is likely a result of the higher overall phenolic content, especially the presence of the potent antioxidant methyl gallate, which was not detected in MAE Route 1 extract, and not identified in C. cherry stones until now. Our results show that the CCD-optimized hybrid strategy effectively maximizes the recovery of bioactive compounds, demonstrates the superior potential of Route 2 for obtaining antioxidant-rich extracts, and widens the extent of applications of the underused C. cherry stone biomass.
{"title":"Boosting the Sustainable Transformation of <i>Cornus mas</i> L. Stones Using a Hybrid Strategy Involving Microwave-Assisted Extraction.","authors":"Stanislava S Boyadzhieva, Flora V Tsvetanova, Jose A P Coelho, Plamena Staleva, Mariana Kamenova-Nacheva, Sabina Taneva, Roumiana P Stateva","doi":"10.3390/molecules31030525","DOIUrl":"10.3390/molecules31030525","url":null,"abstract":"<p><p>A hybrid two-route strategy for converting <i>Cornus mas</i> L. stones into bioactive and other high-value compounds was developed and thoroughly evaluated. In Route 1, microwave-assisted extraction (MAE) is applied directly to the stones biomass following an experimental design created with Design Expert 11. Route 2 involves Soxhlet <i>n</i>-hexane extraction of the raw biomass, followed by MAE of the resulting defatted residue. The efficiency of the two routes was evaluated by comparing total polyphenol, flavonoid, and saponin content (TPC, TFC, TSC) and antioxidant activity (AA) of all obtained extracts, the fatty acid composition of MAE (route 1) and Soxhlet <i>n</i>-hexane extracts, and the metabolite composition of MAE extracts recovered in Route 1 and Route 2. The series of analyses performed involved GC-FID fatty acid profiling and composition determination using HPLC-HRMS/MS. These analyses showed that Soxhlet oil yield was 4.00 ± 0.18% with low AA, whereas subsequent MAE extracts had higher TPC, TFC, and TSC and 1.7-fold higher ABTS values than those of MAE Route 1. The increased AA is likely a result of the higher overall phenolic content, especially the presence of the potent antioxidant methyl gallate, which was not detected in MAE Route 1 extract, and not identified in C. cherry stones until now. Our results show that the CCD-optimized hybrid strategy effectively maximizes the recovery of bioactive compounds, demonstrates the superior potential of Route 2 for obtaining antioxidant-rich extracts, and widens the extent of applications of the underused C. cherry stone biomass.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"31 3","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12899463/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146181283","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-02DOI: 10.3390/molecules31030504
Olgun Guvench
The conformation of a glycosaminoglycan (GAG) carbohydrate biopolymer is dependent upon the ring puckering states of its constituent monosaccharide residues and the dihedral angles (φ, ψ) of the glycosidic linkages connecting these residues. In the context of GAGs, the monosaccharide residue iduronate (IdoA; the conjugate base of iduronic acid) is able to take on both chair and boat-like ring pucker states. All-atom explicit-solvent molecular dynamics simulations were applied to determine the extent to which IdoA ring pucker state affects the conformational preferences of (φ, ψ) in 16 different IdoA-containing disaccharides derived from the GAGs heparin/heparan sulfate and dermatan sulfate. Using the extended-system adaptive biasing force (eABF) method, the complete free-energy surface ΔG(φ, ψ) was computed for each disaccharide with its IdoA ring restrained separately to the 1C4, 2SO, B3,O, or 4C1 ring pucker state. Global-minimum ΔG(φ, ψ) values resided within broad ΔG(φ, ψ) basins, and both ring pucker state and sulfation status influenced basin shape and size. Various sulfoforms of the disaccharide IdoAα1-4GlcNS had prominent secondary-minimum basins distinct from the global-minimum basins, and these secondary-minimum basins may manifest as metastable states in standard (nonbiased) molecular dynamics simulations on the 1-microsecond timescale. As such, the present results provide a reference for assessing (φ, ψ) sampling in nonbiased molecular dynamics simulations of GAGs and demonstrate the interplay between IdoA ring puckering, glycosidic linkage dihedral rotation, and sulfation status in contributing to GAG conformational preferences.
{"title":"Iduronate Ring Puckering Effects on Preferred Glycosidic Linkage Conformations in Heparin/Heparan Sulfate and Dermatan Sulfate Disaccharides.","authors":"Olgun Guvench","doi":"10.3390/molecules31030504","DOIUrl":"10.3390/molecules31030504","url":null,"abstract":"<p><p>The conformation of a glycosaminoglycan (GAG) carbohydrate biopolymer is dependent upon the ring puckering states of its constituent monosaccharide residues and the dihedral angles (<i>φ</i>, <i>ψ</i>) of the glycosidic linkages connecting these residues. In the context of GAGs, the monosaccharide residue iduronate (IdoA; the conjugate base of iduronic acid) is able to take on both chair and boat-like ring pucker states. All-atom explicit-solvent molecular dynamics simulations were applied to determine the extent to which IdoA ring pucker state affects the conformational preferences of (<i>φ</i>, <i>ψ</i>) in 16 different IdoA-containing disaccharides derived from the GAGs heparin/heparan sulfate and dermatan sulfate. Using the extended-system adaptive biasing force (eABF) method, the complete free-energy surface Δ<i>G</i>(<i>φ</i>, <i>ψ</i>) was computed for each disaccharide with its IdoA ring restrained separately to the <sup>1</sup>C<sub>4</sub>, <sup>2</sup>S<sub>O</sub>, B<sub>3,O</sub>, or <sup>4</sup>C<sub>1</sub> ring pucker state. Global-minimum Δ<i>G</i>(<i>φ</i>, <i>ψ</i>) values resided within broad Δ<i>G</i>(<i>φ</i>, <i>ψ</i>) basins, and both ring pucker state and sulfation status influenced basin shape and size. Various sulfoforms of the disaccharide IdoA<i>α</i>1-4GlcNS had prominent secondary-minimum basins distinct from the global-minimum basins, and these secondary-minimum basins may manifest as metastable states in standard (nonbiased) molecular dynamics simulations on the 1-microsecond timescale. As such, the present results provide a reference for assessing (<i>φ</i>, <i>ψ</i>) sampling in nonbiased molecular dynamics simulations of GAGs and demonstrate the interplay between IdoA ring puckering, glycosidic linkage dihedral rotation, and sulfation status in contributing to GAG conformational preferences.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"31 3","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12899437/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146181026","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-02DOI: 10.3390/molecules31030521
Chaohai Li, Jinhua Li, Kuan Chang, Jing Wang
Heat damage is a common phenomenon that often occurs when drying and straightening hair. After heat damage, the hydrophobic barrier on the hair's surface becomes disrupted, thereby altering the hair's hydrophilicity. Meanwhile, during the process of heat damage, the rupture of the hair's cuticles causes the hair to become dry and rough, with a decrease in gloss and a decline in mechanical properties. This study utilized epoxy silane and hydrolyzed wool keratin to synthesize a thermally responsive organic silicon-modified keratin (OSK) to prevent hair from heat damage. OSK was synthesized from epoxy silane and hydrolyzed keratin, with yield determined by quantifying free amino groups. Its hair-care performance was evaluated through assessments of hair surface morphology, mechanical properties, and optical gloss, and by combing test and contact angle measurements. Mechanisms underlying surface hydrophobicity and hair scale protection were investigated using FTIR, XPS, and DSC. Specific performance parameters were evaluated using a single-fiber strength tester and a multifunctional hair-testing instrument. FTIR confirmed successful covalent grafting, with synthesis optimized to a 90.67% yield. OSK forms a protective film on hair surfaces, verified by SEM, XPS, and TEM, restoring damaged hair hydrophobicity to a 117° contact angle and enhancing thermal protection to 136° upon heating. Beyond hydrophobic-barrier restoration, OSK improved hair gloss by 30.26% and reduced frizz by 39.33%, while restoring the key performance of virgin hair. It also provides exceptional water-repellency protection and sensory enhancement. Under thermal stress, the protective film mechanically increased tensile strength by 6.58% and yield zone tensile force by 4.65%. This article demonstrates that OSK is an effective heat-sensitive agent. When damaged by heat sources such as hair dryers, it will form a protective film on the surface of the hair, thereby protecting the surface properties of the hair.
{"title":"Prevention of Hair Heat Damage via Thermoresponsive Organic Silicon-Modified Keratin.","authors":"Chaohai Li, Jinhua Li, Kuan Chang, Jing Wang","doi":"10.3390/molecules31030521","DOIUrl":"10.3390/molecules31030521","url":null,"abstract":"<p><p>Heat damage is a common phenomenon that often occurs when drying and straightening hair. After heat damage, the hydrophobic barrier on the hair's surface becomes disrupted, thereby altering the hair's hydrophilicity. Meanwhile, during the process of heat damage, the rupture of the hair's cuticles causes the hair to become dry and rough, with a decrease in gloss and a decline in mechanical properties. This study utilized epoxy silane and hydrolyzed wool keratin to synthesize a thermally responsive organic silicon-modified keratin (OSK) to prevent hair from heat damage. OSK was synthesized from epoxy silane and hydrolyzed keratin, with yield determined by quantifying free amino groups. Its hair-care performance was evaluated through assessments of hair surface morphology, mechanical properties, and optical gloss, and by combing test and contact angle measurements. Mechanisms underlying surface hydrophobicity and hair scale protection were investigated using FTIR, XPS, and DSC. Specific performance parameters were evaluated using a single-fiber strength tester and a multifunctional hair-testing instrument. FTIR confirmed successful covalent grafting, with synthesis optimized to a 90.67% yield. OSK forms a protective film on hair surfaces, verified by SEM, XPS, and TEM, restoring damaged hair hydrophobicity to a 117° contact angle and enhancing thermal protection to 136° upon heating. Beyond hydrophobic-barrier restoration, OSK improved hair gloss by 30.26% and reduced frizz by 39.33%, while restoring the key performance of virgin hair. It also provides exceptional water-repellency protection and sensory enhancement. Under thermal stress, the protective film mechanically increased tensile strength by 6.58% and yield zone tensile force by 4.65%. This article demonstrates that OSK is an effective heat-sensitive agent. When damaged by heat sources such as hair dryers, it will form a protective film on the surface of the hair, thereby protecting the surface properties of the hair.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"31 3","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12899662/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146181053","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-02DOI: 10.3390/molecules31030510
Magdalena Zielińska-Dawidziak, Agnieszka Makowska, Magdalena Czlapka-Matyasik, Aleksandra Proch, Przemysław Niedzielski
Fortified soybean sprouts have been proposed as a source of ferritin-iron in food for the treatment of anemia in inflammatory bowel disease. Eight products with the addition of the sprouts have been designed, and iron speciation was studied in them by flame atomic absorption spectrometry (total iron content) and spectrophotometry (ionic forms). Non-ionic iron content, considered ferritin-iron content, was calculated as the difference between total and inorganic iron content. The production of crispbread disrupted ferritin and caused the release of ferritin-iron. A loss of ~3% of ferritin-iron was noted in rice wafers containing a coarse fraction of sprouts, and 0-10% in instant products ('kisiel', 'budyn', and groats). Lost ferritin-iron was converted mostly into ferrous iron, except for crispbread, in which Fe(III) constituted ~30%. The designed products are valuable sources of iron, with a high content of plant ferritin.
{"title":"Processing-Dependent Releasing of Iron from Plant Ferritin in Cereal-Based Foods Designed for Iron Delivery in Inflammatory Bowel Disease.","authors":"Magdalena Zielińska-Dawidziak, Agnieszka Makowska, Magdalena Czlapka-Matyasik, Aleksandra Proch, Przemysław Niedzielski","doi":"10.3390/molecules31030510","DOIUrl":"10.3390/molecules31030510","url":null,"abstract":"<p><p>Fortified soybean sprouts have been proposed as a source of ferritin-iron in food for the treatment of anemia in inflammatory bowel disease. Eight products with the addition of the sprouts have been designed, and iron speciation was studied in them by flame atomic absorption spectrometry (total iron content) and spectrophotometry (ionic forms). Non-ionic iron content, considered ferritin-iron content, was calculated as the difference between total and inorganic iron content. The production of crispbread disrupted ferritin and caused the release of ferritin-iron. A loss of ~3% of ferritin-iron was noted in rice wafers containing a coarse fraction of sprouts, and 0-10% in instant products ('kisiel', 'budyn', and groats). Lost ferritin-iron was converted mostly into ferrous iron, except for crispbread, in which Fe(III) constituted ~30%. The designed products are valuable sources of iron, with a high content of plant ferritin.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"31 3","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12899946/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146181056","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-02-02DOI: 10.3390/molecules31030519
Danija Lazdiņa, Inga Mišina, Krists Dukurs, Paweł Górnaś
Although not major crops, Cornaceae species, the dogwood family, are common in most continents and used primarily as ornamental crops, though some are used for food as well. In the present study, tocochromanol-tocopherol (T) and tocotrienol (T3)-contents were analyzed in the seeds of twenty-four Cornus species belonging to six Cornus subgenera. Given the substantial number of samples included in this study, we applied a fast extraction protocol using an ethanol and ultrasound treatment and systematically compared its performance with that of a conventional alkaline saponification method. Total tocochromanol content ranged from 0.78 to 21.63 mg 100 g-1 dry weight (dw) seeds in C. kousa and C. controversa, respectively. The highest mean total tocochromanol content was (16.70 ± 5.28 mg 100 g-1 dw), followed by C. nuttallii (12.96 mg 100 g-1 dw) and C. sanguinea (9.10 ± 2.47 mg 100 g-1 dw). The major tocochromanols in the seeds were γ-T3 (up to 93% in C. rugosa), α-T (up to 98% in C. mas) and γ-T (up to 60% in C. controversa). Tocochromanol composition was strongly subgenus-dependent. The applied sustainable solvent-ethanol and ultrasound-treatment approach for the extraction of tocochromanols demonstrated the suitability of this method for screening daily Cornus species seed samples and potential extraction.
{"title":"Screening of Tocopherol and Tocotrienol Diversity in <i>Cornus</i> Species Seeds Using a Sustainable Extraction Protocol.","authors":"Danija Lazdiņa, Inga Mišina, Krists Dukurs, Paweł Górnaś","doi":"10.3390/molecules31030519","DOIUrl":"10.3390/molecules31030519","url":null,"abstract":"<p><p>Although not major crops, Cornaceae species, the dogwood family, are common in most continents and used primarily as ornamental crops, though some are used for food as well. In the present study, tocochromanol-tocopherol (T) and tocotrienol (T3)-contents were analyzed in the seeds of twenty-four <i>Cornus</i> species belonging to six <i>Cornus</i> subgenera. Given the substantial number of samples included in this study, we applied a fast extraction protocol using an ethanol and ultrasound treatment and systematically compared its performance with that of a conventional alkaline saponification method. Total tocochromanol content ranged from 0.78 to 21.63 mg 100 g<sup>-1</sup> dry weight (dw) seeds in <i>C. kousa</i> and <i>C. controversa</i>, respectively. The highest mean total tocochromanol content was (16.70 ± 5.28 mg 100 g<sup>-1</sup> dw), followed by <i>C. nuttallii</i> (12.96 mg 100 g<sup>-1</sup> dw) and <i>C. sanguinea</i> (9.10 ± 2.47 mg 100 g<sup>-1</sup> dw). The major tocochromanols in the seeds were γ-T3 (up to 93% in <i>C. rugosa</i>), α-T (up to 98% in <i>C. mas</i>) and γ-T (up to 60% in <i>C. controversa</i>). Tocochromanol composition was strongly subgenus-dependent. The applied sustainable solvent-ethanol and ultrasound-treatment approach for the extraction of tocochromanols demonstrated the suitability of this method for screening daily <i>Cornus</i> species seed samples and potential extraction.</p>","PeriodicalId":19041,"journal":{"name":"Molecules","volume":"31 3","pages":""},"PeriodicalIF":4.6,"publicationDate":"2026-02-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12899060/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146181278","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}