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Keywords = zinc amino acid complex

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47 pages, 7003 KiB  
Review
Phthalocyanines Conjugated with Small Biologically Active Compounds for the Advanced Photodynamic Therapy: A Review
by Kyrylo Chornovolenko and Tomasz Koczorowski
Molecules 2025, 30(15), 3297; https://doi.org/10.3390/molecules30153297 - 6 Aug 2025
Abstract
Phthalocyanines (Pcs) are well-established photosensitizers in photodynamic therapy, valued for their strong light absorption, high singlet oxygen generation, and photostability. Recent advances have focused on covalently conjugating Pcs, particularly zinc phthalocyanines (ZnPcs), with a wide range of small bioactive molecules to improve selectivity, [...] Read more.
Phthalocyanines (Pcs) are well-established photosensitizers in photodynamic therapy, valued for their strong light absorption, high singlet oxygen generation, and photostability. Recent advances have focused on covalently conjugating Pcs, particularly zinc phthalocyanines (ZnPcs), with a wide range of small bioactive molecules to improve selectivity, efficacy, and multifunctionality. These conjugates combine light-activated reactive oxygen species (ROS) production with targeted delivery and controlled release, offering enhanced treatment precision and reduced off-target toxicity. Chemotherapeutic agent conjugates, including those with erlotinib, doxorubicin, tamoxifen, and camptothecin, demonstrate receptor-mediated uptake, pH-responsive release, and synergistic anticancer effects, even overcoming multidrug resistance. Beyond oncology, ZnPc conjugates with antibiotics, anti-inflammatory drugs, antiparasitics, and antidepressants extend photodynamic therapy’s scope to antimicrobial and site-specific therapies. Targeting moieties such as folic acid, biotin, arginylglycylaspartic acid (RGD) and epidermal growth factor (EGF) peptides, carbohydrates, and amino acids have been employed to exploit overexpressed receptors in tumors, enhancing cellular uptake and tumor accumulation. Fluorescent dye and porphyrinoid conjugates further enrich these systems by enabling imaging-guided therapy, efficient energy transfer, and dual-mode activation through pH or enzyme-sensitive linkers. Despite these promising strategies, key challenges remain, including aggregation-induced quenching, poor aqueous solubility, synthetic complexity, and interference with ROS generation. In this review, the examples of Pc-based conjugates were described with particular interest on the synthetic procedures and optical properties of targeted compounds. Full article
(This article belongs to the Section Organic Chemistry)
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25 pages, 1428 KiB  
Article
Comparative Analysis of Polysaccharide and Nutritional Composition of Biological and Industrial-Scale Cultivated Pleurotus ostreatus Mushrooms for Functional Food and Nutraceutical Applications
by Helena Araújo-Rodrigues, Manuela Amorim, Victor de Freitas, João B. Relvas, Freni K. Tavaria and Manuela Pintado
Polysaccharides 2025, 6(3), 62; https://doi.org/10.3390/polysaccharides6030062 - 13 Jul 2025
Viewed by 437
Abstract
This study chemically characterized three Pleurotus ostreatus fruiting bodies cultivated in the Iberian Peninsula under different conditions (biological and industrial), with emphasis on polysaccharide analysis. Comprehensive comparative data on cultivation-dependent nutritional variations will potentially improve their nutritional and therapeutic applications. Industrial mushrooms (POC [...] Read more.
This study chemically characterized three Pleurotus ostreatus fruiting bodies cultivated in the Iberian Peninsula under different conditions (biological and industrial), with emphasis on polysaccharide analysis. Comprehensive comparative data on cultivation-dependent nutritional variations will potentially improve their nutritional and therapeutic applications. Industrial mushrooms (POC and POA) contained significantly higher carbohydrate content (74%), while the biologically cultivated mushroom (POL) exhibited more protein (22.6%), fat (4.2%), and ashes (8.0%). Monosaccharide analysis showed glucose dominance (28.7–45.5%), with mannose, galactose, xylose, and arabinose also present. Trehalose was the primary free sugar (4.8–14.9%). The (1→3)(1→6)-β-glucans varied significantly across samples (POL: 20.5%; POC: 29.3%; POA: 34.3%). Nuclear magnetic resonance analysis suggested complex polysaccharide arrangements. Water-soluble carbohydrates and proteins showed molecular weight distributions of 0.18–21 kDa and 0.20–75 kDa, respectively. All mushrooms were rich in essential amino acids, phosphorus (2.79–3.07%), potassium (0.56–0.68%), linoleic acid (0.82–1.14%), and oleic acid (0.22–0.31%). Fourier transform infrared confirmed a mushroom-specific biochemical profile. These findings corroborate the high nutritional value of POL, POC, and POA, with a significant contribution to the daily requirements of fiber, protein, and minerals (phosphorus, potassium, magnesium, iron, zinc, copper, and selenium), making them suitable for functional foods and nutraceuticals with cultivation-dependent nutritional profiles. Full article
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22 pages, 815 KiB  
Article
Effect of Nutrient Forms in Foliar Fertilizers on the Growth and Biofortification of Maize on Different Soil Types
by Rafał Januszkiewicz, Grzegorz Kulczycki, Elżbieta Sacała and Cezary Kabała
Agronomy 2025, 15(6), 1482; https://doi.org/10.3390/agronomy15061482 - 18 Jun 2025
Cited by 1 | Viewed by 699
Abstract
This research aimed to evaluate how different chemical forms of key nutrients, delivered through an advanced foliar product (PRO) and a standard formulation (TRA), influence maize performance when grown on contrasting soil types. Each fertilizer provided a set of macro- and micronutrients, including [...] Read more.
This research aimed to evaluate how different chemical forms of key nutrients, delivered through an advanced foliar product (PRO) and a standard formulation (TRA), influence maize performance when grown on contrasting soil types. Each fertilizer provided a set of macro- and micronutrients, including nitrogen, phosphorus, potassium, boron, copper, iron, manganese, molybdenum, and zinc, along with trace elements such as chromium, iodine, lithium, and selenium. In TRA, Fe and Zn were complexed with EDTA, and trace elements were present in mineral form. In PRO, Fe and Zn were chelated with amino acids, and trace elements were bound to plant extracts. The study examined increasing doses of PRO and their potential toxicity. Both fertilizers improved maize biomass: fresh weight increased by 5–8% and dry weight by 8–14%, depending on the dose. At the lowest dose, yields were similar. However, PRO was more effective in biofortifying maize with iron and zinc on sandy soil, increasing levels by 16% and 7% compared to TRA at the lowest dose and up to 29% at the highest dose. PRO was well tolerated at higher doses. No significant differences were observed between the second and third doses of PRO, suggesting reduced efficacy at the highest dose. Full article
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18 pages, 3263 KiB  
Article
Integrated Microbiology and Metabolomics Analysis Reveal Responses of Soil Bacterial Communities and Metabolic Functions to N-Zn Co-Fertilization in the Rhizosphere of Tea Plants (Camellia sinensis L.)
by Min Lu, Yali Shi, Dandan Qi, Qiong Wang, Haowen Zhang, Ying Feng, Zhenli He, Chunwang Dong, Xiaoe Yang and Changbo Yuan
Plants 2025, 14(12), 1811; https://doi.org/10.3390/plants14121811 - 12 Jun 2025
Viewed by 1007
Abstract
The co-fertilization of nitrogen (N) and zinc (Zn) offers significant advantages in improving the growth and development of tea plants (Camellia sinensis L). However, the corresponding responses of rhizosphere microecology remain unclear. In this study, a pot experiment was performed to investigate [...] Read more.
The co-fertilization of nitrogen (N) and zinc (Zn) offers significant advantages in improving the growth and development of tea plants (Camellia sinensis L). However, the corresponding responses of rhizosphere microecology remain unclear. In this study, a pot experiment was performed to investigate the effects of N-Zn co-fertilization on rhizosphere soil’s N availability, the rhizobacterial community and the metabolism of tea plants. N-Zn co-fertilization significantly increased the soil total of N, NH4+-N and NO3-N contents. 16S rRNA sequencing found that N-Zn co-fertilization recruited rhizobacteria associated with N cycling and Zn activation, including Proteobacteria, Acidobacteriota and Gemmatimonadota, resulting in complex rhizobacterial networks. Metabolomics analysis indicated obvious interferences in the metabolisms of lipids, amino acids and cofactors and vitamins after fertilization. PLS-PM analysis suggested that fertilization had both direct and indirect influences on the rhizobacterial community and differential metabolites. RDA models identified pH (R2 = 0.734, p < 0.01; R2 = 0.808, p < 0.01) and total N (R2 = 0.633, p < 0.05; R2 = 0.608, p < 0.01) as dominant factors influencing both the rhizobacterial community and differential metabolites. Finally, network analysis found significant associations between rhizobacteria related to N cycling and Zn mobilization and metabolic processes involved in N metabolism and responses to Zn stress. These findings underscored that appropriate N-Zn co-fertilization is crucial for the rhizosphere soil’s N availability and the microenvironment of tea plants. Full article
(This article belongs to the Special Issue Nutrient Management on Soil Microbiome Dynamics and Plant Health)
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13 pages, 2319 KiB  
Article
Synthesis, Characterization, and Preliminary In Vitro Anticancer Activity of Zinc Complexes Containing Amino Acid-Derived Imidazolium-Based Dicarboxylate Ligands
by Carlos J. Carrasco, Antonio Pastor, María del Mar Conejo, Eleuterio Álvarez, José Manuel Calderón-Montaño, Miguel López-Lázaro and Agustín Galindo
Int. J. Mol. Sci. 2025, 26(7), 3202; https://doi.org/10.3390/ijms26073202 - 30 Mar 2025
Viewed by 593
Abstract
Coordination polymers containing zinc and imidazolium-based dicarboxylate ligands, [LR], were synthesized by reacting zinc acetate with HLR compounds, 1. The resulting complexes were characterized and structurally identified using single-crystal X-ray diffraction, revealing polymeric structures for the complexes [...] Read more.
Coordination polymers containing zinc and imidazolium-based dicarboxylate ligands, [LR], were synthesized by reacting zinc acetate with HLR compounds, 1. The resulting complexes were characterized and structurally identified using single-crystal X-ray diffraction, revealing polymeric structures for the complexes [Zn(LR)2]n (R = Gly, 2a; βAla, 2b) and [Zn(LLeu)2(H2O)2]n (2c). In these structures, the [LR] ligands adopt a bridging monodentate μ-κ1-O11-O3 coordination mode, resulting in distorted tetrahedral (2a, 2b) or octahedral (2c) geometries around the zinc center. When the synthesis was carried out in the presence of amino acids, mixed ligand complexes [Zn(LR)(aa)(H2O)]n (R = aa = Val, 2d, and R = aa = Ile, 2e) were formed. Complexes 2d2e were also structurally characterized using single-crystal X-ray crystallography, revealing that the ligand [LR] maintained the same coordination mode, while the zinc center adopted a five-coordinated geometry. The cytotoxic activity of complexes 2a2e was evaluated against three cancer cell lines and one non-cancerous cell line. Remarkably, these complexes exhibited higher toxicity against cancer cells than against the non-cancerous cell line, and they showed greater selectivity than carboplatin, a commonly used chemotherapy drug. Although, in general, these complexes did not surpass the selectivity of gemcitabine, complex 2c stood out for exhibiting a selectivity index value similar to that of gemcitabine against melanoma cells. Among the series, compounds 2a2c demonstrated the highest activity, with 2a being the only complex with some selective activity against lung cancer. Complex 2b was the most active, though with low selectivity, while complex 2c exhibited the highest selectivity for melanoma and bladder cancer (selectivity index of 3.0). Full article
(This article belongs to the Section Molecular Pharmacology)
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30 pages, 882 KiB  
Article
Organic Zinc and Selenium Supplementation of Late Lactation Dairy Cows: Effects on Milk and Serum Minerals Bioavailability, Animal Health and Milk Quality
by Gabriel S. Klein, Karoline W. Leal, Camila A. Rodrigues, Taynara M. R. Draszevski, Andrei L. R. Brunetto, Maksuel G. Vitt, Mathias S. Klein, Vitoria H. Cauduro, Erico M. M. Flores, Gilnei B. da Silva, Margarete D. Bagatini, Alana B. de M. Chitolina, Matheus D. Baldissera and Aleksandro S. Da Silva
Animals 2025, 15(4), 499; https://doi.org/10.3390/ani15040499 - 10 Feb 2025
Viewed by 1214
Abstract
This study determined whether organic zinc and selenium supplementation of late lactation dairy cows positively affects immunity, oxidative status, milk quality (especially mineral levels), biochemical and hematologic parameters, and production efficiency. Twenty Jersey cows were divided into three groups: Control (n = 6)—without [...] Read more.
This study determined whether organic zinc and selenium supplementation of late lactation dairy cows positively affects immunity, oxidative status, milk quality (especially mineral levels), biochemical and hematologic parameters, and production efficiency. Twenty Jersey cows were divided into three groups: Control (n = 6)—without organic supplementation; Zinc (n = 7)—zinc supplementation (zinc amino acid chelate) and Selenium (n = 7)—selenium supplementation (selenium amino acid complex). The basal diet contained inorganic minerals. Blood and milk samples were collected on days 1, 14 and 28. Serum selenium concentration was higher in the Selenium group, and zinc level in milk was higher in the Zinc group. On day 28, supplementations resulted in higher lymphocyte counts, and lower serum creatine kinase, myeloperoxidase activity, levels of reactive oxygen species, thiobarbituric acid-reactive substances, and iron. In milk, lower somatic cell count was also observed when cows were zinc or selenium supplemented compared to the control. Lower serum cholinesterase activity and higher heavy chain immunoglobulin concentration were observed on days 14 and 28. Selenium supplementation resulted in a higher immunoglobulin A concentration on days 14 and 28, and lower ceruloplasmin concentration on day 28 compared to Control, as well as a lower haptoglobin concentration on day 28. The Selenium group also had lower milk fat content compared to the Control. Supplementations changed the milk fatty acid profile, producing a higher unsaturated fatty acid/saturated fatty acid ratio. There was no effect on lactation persistence. It is concluded that mineral supplementation with selenium and zinc benefits immune, antioxidant, and anti-inflammatory responses. Conversely, milk quality was affected both positively and negatively. Full article
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12 pages, 2383 KiB  
Article
The Antioxidant Effects of Trypsin-Hydrolysate Derived from Abalone Viscera and Fishery By-Products, and the Angiotensin-I Converting Enzyme (ACE) Inhibitory Activity of Its Purified Bioactive Peptides
by Jun-Ho Heo, Eun-A Kim, Nalae Kang, Seong-Yeong Heo, Ginnae Ahn and Soo-Jin Heo
Mar. Drugs 2024, 22(10), 461; https://doi.org/10.3390/md22100461 - 7 Oct 2024
Cited by 4 | Viewed by 2108
Abstract
Abalone is a rich source of nutrition, the viscera of which are discarded as by-product during processing. This study explored the biological activities of peptides derived from abalone viscera (AV). Trypsin-hydrolysate of AV (TAV) was purified into three fractions using a Sephadex G-10 [...] Read more.
Abalone is a rich source of nutrition, the viscera of which are discarded as by-product during processing. This study explored the biological activities of peptides derived from abalone viscera (AV). Trypsin-hydrolysate of AV (TAV) was purified into three fractions using a Sephadex G-10 column. Nine bioactive peptides (VAR, NYER, LGPY, VTPGLQY, QFPVGR, LGEW, QLQFPVGR, LDW, and NLGEW) derived from TAV-F2 were sequenced. LGPY, VTPGLQY, LGEW, LDW, and NLGEW exhibited antioxidant properties, with IC50 values of 0.213, 0.297, 0.289, 0.363, and 0.303 mg/mL, respectively. In vitro analysis determined that the peptides VAR, NYER, VTPGLQY, QFPVGR, LGEW, QLQFPVGR, and NLGEW inhibited ACE, with IC50 values of 0.104, 0.107, 0.023, 0.023, 0.165, 0.004, and 0.146 mg/mL, respectively. The binding interactions of ACE-bioactive peptide complexes were investigated using docking analysis with the ZDCOK server. VTPGLQT interacted with HIS513 and TYR523, and QLQFPVGR interacted with HIS353, ALA354, GLU384, HIS513, and TYR523, contributing to the inhibition of ACE activity. They also interacted with amino acids that contribute to stability by binding to zinc ions. QFPVGR may form complexes with ACE surface sites, suggesting indirect inhibition. These results indicate that AV is a potential source of bioactive peptides with dual antioxidant and anti-hypertensive dual effects. Full article
(This article belongs to the Special Issue Fishery Discards, Processing Waste and Marine By-Products)
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16 pages, 4379 KiB  
Article
Chirality Sensing of Amino Acid Esters by S-2-Methylbutanamido-Substituted m-Phthalic Diamide-Linked Zinc Bisporphyrinate
by Zhipeng Li, Yue Zhao, Yong Wang, Wen-Hua Zhang and Chuanjiang Hu
Molecules 2024, 29(15), 3652; https://doi.org/10.3390/molecules29153652 - 1 Aug 2024
Cited by 1 | Viewed by 1093
Abstract
To understand the role of an additional coordination site in the linker in chirality sensing, we designed and synthesized an S-2-methylbutanamido-substituted m-phthalic diamide-linked zinc bisporphyrinate, [Zn2(S-MAABis)] and investigated its ability to sense the chirality of amino acid esters. The 1 [...] Read more.
To understand the role of an additional coordination site in the linker in chirality sensing, we designed and synthesized an S-2-methylbutanamido-substituted m-phthalic diamide-linked zinc bisporphyrinate, [Zn2(S-MAABis)] and investigated its ability to sense the chirality of amino acid esters. The 1H NMR spectra and the crystal structure showed that the amido oxygen adjacent to the chiral carbon was coordinated with zinc. NMR and UV–vis titration showed that the binding of [Zn2(S-MAABis)] to amino acid esters occurred via two equilibria, forming 1:1 and 1:2 host–guest complexes. The CD spectra suggested that [Zn2(S-MAABis)] can effectively recognize the absolute configuration of amino acid esters. The sign of the CD spectra remained unchanged during the titration, indicating that the corresponding 1:1 and 1:2 host–guest complexes had the same chirality. This is different from previously studied amino-substituted m-phthalic diamide-linked zinc bisporphyrinate [Zn2(AmBis)], which showed chirality inversion during titration. Theoretical calculations indicated that the additional coordination sites (amido or amino) in the 1:1 host–guest complexes played different roles, leading to differences in chirality. Our studies suggest that the introduction of a coordination site can influence the chirality transfer process, but the results of chirality transfers are dependent on the specific binding modes. Full article
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20 pages, 2081 KiB  
Article
C(P)XCG Proteins of Haloferax volcanii with Predicted Zinc Finger Domains: The Majority Bind Zinc, but Several Do Not
by Deniz Üresin, Jonathan Schulte, Nina Morgner and Jörg Soppa
Int. J. Mol. Sci. 2024, 25(13), 7166; https://doi.org/10.3390/ijms25137166 - 28 Jun 2024
Cited by 1 | Viewed by 1620
Abstract
In recent years, interest in very small proteins (µ-proteins) has increased significantly, and they were found to fulfill important functions in all prokaryotic and eukaryotic species. The halophilic archaeon Haloferax volcanii encodes about 400 µ-proteins of less than 70 amino acids, 49 of [...] Read more.
In recent years, interest in very small proteins (µ-proteins) has increased significantly, and they were found to fulfill important functions in all prokaryotic and eukaryotic species. The halophilic archaeon Haloferax volcanii encodes about 400 µ-proteins of less than 70 amino acids, 49 of which contain at least two C(P)XCG motifs and are, thus, predicted zinc finger proteins. The determination of the NMR solution structure of HVO_2753 revealed that only one of two predicted zinc fingers actually bound zinc, while a second one was metal-free. Therefore, the aim of the current study was the homologous production of additional C(P)XCG proteins and the quantification of their zinc content. Attempts to produce 31 proteins failed, underscoring the particular difficulties of working with µ-proteins. In total, 14 proteins could be produced and purified, and the zinc content was determined. Only nine proteins complexed zinc, while five proteins were zinc-free. Three of the latter could be analyzed using ESI-MS and were found to contain another metal, most likely cobalt or nickel. Therefore, at least in haloarchaea, the variability of predicted C(P)XCG zinc finger motifs is higher than anticipated, and they can be metal-free, bind zinc, or bind another metal. Notably, AlphaFold2 cannot correctly predict whether or not the four cysteines have the tetrahedral configuration that is a prerequisite for metal binding. Full article
(This article belongs to the Special Issue Metalloproteins: How Metals Shape Protein Structure and Function)
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11 pages, 242 KiB  
Article
Evaluation of Egg Quality and Performance in Late-Lay Hens Fed Different Combinations of Copper, Manganese, and Zinc Complexed with Sulfate or Amino Acid Ion
by Jill R. Domel, Gabrielle M. House, Eric B. Sobotik and Gregory S. Archer
Poultry 2024, 3(1), 36-46; https://doi.org/10.3390/poultry3010004 - 26 Feb 2024
Cited by 2 | Viewed by 2256
Abstract
Dietary inclusion of copper (Cu), manganese (Mn), and zinc (Zn) can improve egg shell quality through changing the membrane structure. This study aimed to compare the responses of egg shell to different mineral sources. In this study, 60-week-old laying hens (n = 378) [...] Read more.
Dietary inclusion of copper (Cu), manganese (Mn), and zinc (Zn) can improve egg shell quality through changing the membrane structure. This study aimed to compare the responses of egg shell to different mineral sources. In this study, 60-week-old laying hens (n = 378) were assigned to one of seven treatments with 18 replicates each in an RCBD. Treatments included the following: control (basal + sulfated minerals (CuSO4, MnSO4, and ZnSO4)), and basal + amino acid complexed (AAC) minerals (AAC Cu, AAC Mn, AAC Zn, AAC Cu + Mn, AAC Mn + Zn, AAC Zn + Cu). Trace minerals were added to a basal diet containing 20 ppm MnSO4 and 20 ppm ZnSO4 to achieve overall target concentrations of 20 ppm Cu, 60 ppm Mn, and 60 ppm Zn. The hens were fed the treatment diet for 15 weeks, and egg production and egg quality were assessed during weeks 5, 10, and 15 of the experiment. Egg shells, egg contents, and excreta were analyzed for Cu, Mn, Zn, Ca, and P during weeks 10 and 15. No treatment differences (p > 0.05) were observed for production or egg quality. Differences between excreta mineral content were observed. The mineral content of egg shells and egg contents did not differ (p > 0.05) at any time point. The mineral source did not affect egg mineral deposition and egg quality measures (p > 0.05). Some AAC trace minerals enhanced retention of zinc, calcium, and manganese, although AAC Cu increased Cu excretion. Taken together, feeding AAC trace minerals does not significantly affect egg production or egg quality during the late-lay period. More research is needed to demonstrate whether Cu excretion is increased when feeding AAC Cu due to increased bioavailability or other factors. Full article
28 pages, 3679 KiB  
Article
Design of Inhibitors That Target the Menin–Mixed-Lineage Leukemia Interaction
by Moses N. Arthur, Kristeen Bebla, Emmanuel Broni, Carolyn Ashley, Miriam Velazquez, Xianin Hua, Ravi Radhakrishnan, Samuel K. Kwofie and Whelton A. Miller
Computation 2024, 12(1), 3; https://doi.org/10.3390/computation12010003 - 27 Dec 2023
Cited by 5 | Viewed by 3216
Abstract
The prognosis of mixed-lineage leukemia (MLL) has remained a significant health concern, especially for infants. The minimal treatments available for this aggressive type of leukemia has been an ongoing problem. Chromosomal translocations of the KMT2A gene are known as MLL, which expresses MLL [...] Read more.
The prognosis of mixed-lineage leukemia (MLL) has remained a significant health concern, especially for infants. The minimal treatments available for this aggressive type of leukemia has been an ongoing problem. Chromosomal translocations of the KMT2A gene are known as MLL, which expresses MLL fusion proteins. A protein called menin is an important oncogenic cofactor for these MLL fusion proteins, thus providing a new avenue for treatments against this subset of acute leukemias. In this study, we report results using the structure-based drug design (SBDD) approach to discover potential novel MLL-mediated leukemia inhibitors from natural products against menin. The three-dimensional (3D) protein model was derived from Protein Databank (Protein ID: 4GQ4), and EasyModeller 4.0 and I-TASSER were used to fix missing residues during rebuilding. Out of the ten protein models generated (five from EasyModeller and I-TASSER each), one model was selected. The selected model demonstrated the most reasonable quality and had 75.5% of residues in the most favored regions, 18.3% of residues in additionally allowed regions, 3.3% of residues in generously allowed regions, and 2.9% of residues in disallowed regions. A ligand library containing 25,131 ligands from a Chinese database was virtually screened using AutoDock Vina, in addition to three known menin inhibitors. The top 10 compounds including ZINC000103526876, ZINC000095913861, ZINC000095912705, ZINC000085530497, ZINC000095912718, ZINC000070451048, ZINC000085530488, ZINC000095912706, ZINC000103580868, and ZINC000103584057 had binding energies of −11.0, −10.7, −10.6, −10.2, −10.2, −9.9, −9.9, −9.9, −9.9, and −9.9 kcal/mol, respectively. To confirm the stability of the menin–ligand complexes and the binding mechanisms, molecular dynamics simulations including molecular mechanics Poisson–Boltzmann surface area (MM/PBSA) computations were performed. The amino acid residues that were found to be potentially crucial in ligand binding included Phe243, Met283, Cys246, Tyr281, Ala247, Ser160, Asn287, Asp185, Ser183, Tyr328, Asn249, His186, Leu182, Ile248, and Pro250. MI-2-2 and PubChem CIDs 71777742 and 36294 were shown to possess anti-menin properties; thus, this justifies a need to experimentally determine the activity of the identified compounds. The compounds identified herein were found to have good pharmacological profiles and had negligible toxicity. Additionally, these compounds were predicted as antileukemic, antineoplastic, chemopreventive, and apoptotic agents. The 10 natural compounds can be further explored as potential novel agents for the effective treatment of MLL-mediated leukemia. Full article
(This article belongs to the Special Issue 10th Anniversary of Computation—Computational Biology)
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29 pages, 6813 KiB  
Article
Irradiation of ZnPPIX Complexed with Bovine β-Lactoglobulin Causes Chemical Modifications and Conformational Changes of the Protein
by Abdullah Albalawi, Omar Castillo, Michael L. Denton, John Michael Rickman, Gary D. Noojin and Lorenzo Brancaleon
Physchem 2023, 3(4), 411-439; https://doi.org/10.3390/physchem3040027 - 29 Nov 2023
Cited by 1 | Viewed by 1659
Abstract
Photosensitization of proteins mediated by chromophores is a mechanism commonly employed by nature and mimicked in a broad array of laboratory research and applications. Nature has evolved specialized complexes of proteins and photosensitizers (PS) that assemble to form photoreceptor proteins (PRP). These are [...] Read more.
Photosensitization of proteins mediated by chromophores is a mechanism commonly employed by nature and mimicked in a broad array of laboratory research and applications. Nature has evolved specialized complexes of proteins and photosensitizers (PS) that assemble to form photoreceptor proteins (PRP). These are used by many organisms in diverse processes, such as energy conversion, protection against photodamage, etc. The same concept has been used in laboratory settings for many applications, such as the stimulation of neurons or the selective depletion of proteins in a signaling pathway. A key issue in laboratory settings has been the relationship between the photooxidation of proteins and conformational changes in host proteins. For several years, we have been interested in creating non-native PRP using porphyrin PS. In this study, we investigated the self-assembled complex between zinc protoporphyrin IX (ZnPPIX) and bovine β-lactoglobulin (BLG) as a model of non-native PRP. Since BLG undergoes a significant conformational transition near physiological pH, the study was carried out at acidic (pH 5) and alkaline (pH 9) conditions where the two conformations are respectively prevalent. We employed a series of steady-state and time-resolved optical spectroscopies as well as gel electrophoresis to experimentally characterize the photosensitization mechanisms and their effect on the host protein. Our results show that ZnPPIX prompts light-dependent modifications of BLG, which appear to be much more significant at alkaline pH. The modifications seem to be driven by photooxidation of amino acid residues that do not lead to the formation of cross-links or protein fragmentation. Full article
(This article belongs to the Section Photophysics, Photochemistry and Photobiology)
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22 pages, 9953 KiB  
Article
RNA-Seq-Based Transcriptome Analysis of Nitric Oxide Scavenging Response in Neurospora crassa
by Nan-Nan Yu, Mayura Veerana, Wirinthip Ketya, Hu-Nan Sun and Gyungsoon Park
J. Fungi 2023, 9(10), 985; https://doi.org/10.3390/jof9100985 - 2 Oct 2023
Cited by 4 | Viewed by 2420
Abstract
While the biological role of naturally occurring nitric oxide (NO) in filamentous fungi has been uncovered, the underlying molecular regulatory networks remain unclear. In this study, we conducted an analysis of transcriptome profiles to investigate the initial stages of understanding these NO regulatory [...] Read more.
While the biological role of naturally occurring nitric oxide (NO) in filamentous fungi has been uncovered, the underlying molecular regulatory networks remain unclear. In this study, we conducted an analysis of transcriptome profiles to investigate the initial stages of understanding these NO regulatory networks in Neurospora crassa, a well-established model filamentous fungus. Utilizing RNA sequencing, differential gene expression screening, and various functional analyses, our findings revealed that the removal of intracellular NO resulted in the differential transcription of 424 genes. Notably, the majority of these differentially expressed genes were functionally linked to processes associated with carbohydrate and amino acid metabolism. Furthermore, our analysis highlighted the prevalence of four specific protein domains (zinc finger C2H2, PLCYc, PLCXc, and SH3) in the encoded proteins of these differentially expressed genes. Through protein–protein interaction network analysis, we identified eight hub genes with substantial interaction connectivity, with mss-4 and gel-3 emerging as possibly major responsive genes during NO scavenging, particularly influencing vegetative growth. Additionally, our study unveiled that NO scavenging led to the inhibition of gene transcription related to a protein complex associated with ribosome biogenesis. Overall, our investigation suggests that endogenously produced NO in N. crassa likely governs the transcription of genes responsible for protein complexes involved in carbohydrate and amino acid metabolism, as well as ribosomal biogenesis, ultimately impacting the growth and development of hyphae. Full article
(This article belongs to the Section Fungal Genomics, Genetics and Molecular Biology)
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36 pages, 6604 KiB  
Article
New Azo Dyes-Based Mg Complex Pigments for Optimizing the Anti-Corrosion Efficiency of Zinc-Pigmented Epoxy Ester Organic Coatings
by Miroslav Kohl, Fouzy Alafid, Karolína Boštíková, Marek Bouška, Anna Krejčová, Jan Svoboda, Stanislav Slang, Ludmila Michalíčková, Andréa Kalendová, Radim Hrdina, Ladislav Burgert, Eva Schmidová, Pravin P. Deshpande and Abhijit A. Bhopale
Coatings 2023, 13(7), 1276; https://doi.org/10.3390/coatings13071276 - 20 Jul 2023
Cited by 7 | Viewed by 3016
Abstract
This work addresses the possibilities of using synthesized novel magnesium complex dyes in zinc pigmented organic coatings based on epoxyester resin to reduce the zinc content in these coatings while maintaining or increasing the anticorrosive efficiency of them. The magnesium complexes Mg-Dye-I (C [...] Read more.
This work addresses the possibilities of using synthesized novel magnesium complex dyes in zinc pigmented organic coatings based on epoxyester resin to reduce the zinc content in these coatings while maintaining or increasing the anticorrosive efficiency of them. The magnesium complexes Mg-Dye-I (C34H26MgN8O6), Mg-Dye-II (C26H19MgN3O5), Mg-Dye-III (C17H10MgN2O3), and Mg-Dye-IV (C25H18MgN4O6) with a series of azo carboxylate ligands were prepared from the diazo-coupling reaction of anthranilic acid with 5-methyl-2-phenyl-3-pyrazolone (Dye I; C17H14N4O3), anthranilic acid with naphthol AS-PH (Dye II; C26H21N3O5), anthranilic acid with 2-naphthol (Dye III; C17H12N2O3), and 2-amino-5-nitrophenol with naphthol AS-PH (Dye IV; C25H20N4O6). The synthesized novel magnesium complex dyes were characterized by analytical methods. Model coatings containing these dyes at pigment volume concentrations (PVCs) = 1, 3, 5 and 10% and zinc at a ratio of pigment volume concentration/critical pigment volume concentration (PVC/CPVC) = 0.60 were formulated to study the inhibitory properties of the individual synthesized magnesium complex dyes. Model coatings containing inorganic pigments (MgO and Ca-Mg-HPO4) at PVCs = 1%, 3%, 5% and 10% and zinc at PVC/CPVC = 0.60 were also formulated. The coating pigmented only by zinc at PVC/CPVC = 0.60 was prepared as a standard organic coating. Corrosion resistance was also evaluated by potentiodynamic polarization studies and electrochemical impedance spectroscopy. The properties of organic coatings were also tested using other standardized and derived corrosion tests. In addition, the mechanical properties of the studied organic coatings were determined using standard tests. The aim of the work was to verify the possible synergistic efficiency of novel magnesium complex dyes by improving the mechanical, anti-corrosion, and chemical properties of zinc pigmented organic coatings. Full article
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31 pages, 2160 KiB  
Article
Obtaining Vegetable Production Enriched with Minor Micronutrients Using Fullerene Derivatives
by Gayane G. Panova, Konstantin N. Semenov, Anna S. Zhuravleva, Yuriy V. Khomyakov, Elena N. Volkova, Galina V. Mirskaya, Anna M. Artemyeva, Nailia R. Iamalova, Victoriya I. Dubovitskaya and Olga R. Udalova
Horticulturae 2023, 9(7), 828; https://doi.org/10.3390/horticulturae9070828 - 20 Jul 2023
Cited by 6 | Viewed by 2451
Abstract
Elaborating on the methods and means of enriching nutrition, including that of plants, with a number of microelements that are vital for humans is now very important due to the unresolved acute problems of micronutrient deficiency and imbalance, which affect the majority of [...] Read more.
Elaborating on the methods and means of enriching nutrition, including that of plants, with a number of microelements that are vital for humans is now very important due to the unresolved acute problems of micronutrient deficiency and imbalance, which affect the majority of the population of various countries in the world. Promising solutions for the implementation of biofortification in terms of safety, efficiency, size, biocompatibility, and transportability are the water-soluble derivatives of C60 or C70 fullerene. By now, the use of water-soluble fullerenes (C60(OH)22–24 or C70(OH)12–14 fullerenols, C60 fullerene with glycine or with arginine: C60-L-Gly or C60-L-Arg) with various functional groups for plant enrichment is pioneering. Experimental research work was carried out at the agrobiopolygon of the Agrophysical Research Institute under controlled microclimate conditions. This work constituted an assessment of the influence of C60(OH)22–24 fullerenol introduction into the soil on the content of macro- and microelements in the soil and in plants, for example, cucumber, as well as on the plants’ physiological state (photosynthetic pigments, the intensity of lipid peroxidation, the activity of peroxidase and catalase enzymes), growth, and element content. Its aim was to study the possibility of enriching the plants’ production (Chinese cabbage, tomato, and cucumber) with compositions of the fullerene derivatives (C60-L-Gly or C60-L-Arg, C60(OH)22–24 or C70(OH)12–14 fullerenols) and selenium or zinc compounds by introducing them into a nutrient solution or by foliar treatment of plants. It was revealed that the introduction of solutions of C60 fullerenol in various concentrations (1 mg/kg, 10 mg/kg, and 100 mg/kg) into soddy-podzolic sandy loamy soil contributed to the activation of the processes of nitrogen transformation in the soil, in particular, the enhancement of the process of nitrification, and to the increase in the content of mobile forms of some macro- and microelements in the soil as well as of the latter in plant organs, for example, in cucumber plants, especially in their leaves. Along with this, the plants showed an increase in the content of photosynthetic pigments, a predominant decrease in the activity of the oxidative enzyme peroxidase and in the intensity of lipid peroxidation, and an increase in the content of the reducing enzyme catalase. The improvement in the physiological state of plants had a positive effect on the growth rates of cucumber plants. The compositions of solutions of amino acid fullerenes (C60-L-Gly or C60-L-Arg) and sodium selenate as well as C60 or C70 fullerenols and zinc sulfate, selected on the basis of different charges of molecules or functional groups of fullerene derivatives, showed higher efficiency at low concentrations in enriching the plant products of Chinese cabbage, tomato, and cucumber with selenium and zinc, respectively, compared with mineral salts of the indicated elements and control (edible part of Chinese cabbage: by 31.0−89.0% relative to that in the control and by 26.0–81.0% relative to the treatment of plants with a sodium selenate; tomato fruits: by 33.7–42.2% relative to that in the control and by 10.2–17.2% relative to the treatment of plants with a sodium selenate; cucumber fruits: by 42.0–59.0% relative to that in the control and by 10.0–23.0% relative to the treatment of plants with a zinc sulfate). At the same time, the quantitative characteristics of growth, productivity, and/or quality of the obtained products increase and improve accordingly. The prospects for further research include an in-depth study into the mechanisms of the compositions of fullerene derivatives and various compounds of trace elements’ influence on the plants, as well as the synthesis and study of the various exo- and endo derivatives of fullerenes’ properties, including C60 complex compounds with transition metals and fullerenes, which, inside their carbon networks, contain atoms of various chemical elements, such as lanthanum and others. Full article
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