Chemistry

9 pages, 798 KiB

Open AccessCommunication

Synthesis and Cancer Cell Targeting of a Boron-Modified Heat-Stable Enterotoxin Analog for Boron Neutron Capture Therapy (BNCT)

by Sota Okazaki, Yoshihide Hattori, Nana Sakata, Masaya Goto, Sarino Kitayama, Hiroko Ikeda, Toshiki Takei, Shigeru Shimamoto and Yuji Hidaka

Chemistry 2025, 7(4), 111; https://doi.org/10.3390/chemistry7040111 - 30 Jun 2025

Abstract

Heat-stable enterotoxin (STa) is a peptide toxin that induces acute diarrhea by binding to guanylyl cyclase C (GC-C) in intestinal epithelial cells. Interestingly, GC-C is highly expressed not only in intestinal cells but also in certain colorectal cancer cells, such as T84 and [...] Read more.

Heat-stable enterotoxin (STa) is a peptide toxin that induces acute diarrhea by binding to guanylyl cyclase C (GC-C) in intestinal epithelial cells. Interestingly, GC-C is highly expressed not only in intestinal cells but also in certain colorectal cancer cells, such as T84 and Caco-2 cells. This unique expression pattern provides STa as an effective candidate for therapeutic applications in cancer suppression or as a probe for detecting cancer cells. Recently, we developed attenuated forms of several STa analogs, including STa topological isomers, and evaluated their efficacy in detecting GC-C on Caco-2 cells, which enables the use of STa in human applications. Therefore, in this study, we investigated the potential application of a ¹⁰B-labeled STa derivative, [Mpr⁵,D-Lys¹⁶(BSH)]-STp(5–17) topological isomer, in boron neutron capture therapy (BNCT), for establishing a novel therapeutic strategy for colorectal cancer. The ¹⁰B-labeled STa peptide clearly exhibited Caco-2 cell killing activity upon neutron irradiation in a concentration-dependent manner, indicating that STa is an effective candidate drug for BNCT. To our knowledge, this is the first report of using STa in boron neutron capture therapy (BNCT). Full article

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21 pages, 10536 KiB

Open AccessArticle

Synthesis, Phase Formation, and Raman Spectroscopy of Ni and Zn(Mg) Codoped Bismuth Stibate Pyrochlore

by Nadezhda A. Zhuk, Sergey V. Nekipelov, Olga V. Petrova, Boris A. Makeev, Sergey I. Isaenko, Maria G. Krzhizhanovskaya, Kristina N. Parshukova, Roman I. Korolev and Ruslana A. Simpeleva

Chemistry 2025, 7(4), 110; https://doi.org/10.3390/chemistry7040110 - 30 Jun 2025

Abstract

Complex antimony pyrochlores Bi_2.7M_0.46Ni_0.70Sb₂O_10+Δ (M = Zn, Mg) were synthesized from oxide precursors, using the solid-state reaction method. For each composition variant, the pyrochlore phase formation process was studied during solid-state synthesis in the [...] Read more.

Complex antimony pyrochlores Bi_2.7M_0.46Ni_0.70Sb₂O_10+Δ (M = Zn, Mg) were synthesized from oxide precursors, using the solid-state reaction method. For each composition variant, the pyrochlore phase formation process was studied during solid-state synthesis in the range of 500–1050 °C. The influence of zinc and magnesium on the phase formation process was established. The interaction of oxide precursors occurs at a temperature of 600 °C and higher, resulting in the formation of bismuth stibate (Bi₃SbO₇) as a binary impurity phase. Oxide precursors, including bismuth(III) and antimony(III,V) oxides, are fixed in the samples up to 750 °C, at which point the intermediate cubic phase Bi₃M_2/3Sb_7/3O₁₁ (sp. gr. Pn-3, M = Zn, Ni) is formed in the zinc system. Interacting with transition element oxides, it is transformed into pyrochlore. An intermediate phase with the Bi_4.66Ca_1.09VO_10.5 structure (sp. gr. Pnnm) was found in the magnesium system. The unit cell parameter of pyrochlore for two samples has a minimum value at 800 °C, which is associated with the onset of high-temperature synthesis of pyrochlore. The synthesis of phase-pure pyrochlores is confirmed by high-resolution Raman spectroscopy. The data interpretation showed that the cations in Ni/Zn pyrochlore are more likely to be incorporated into bismuth positions than in Ni/Mg pyrochlore. The nickel–magnesium pyrochlore is characterized by a low-porosity microstructure, with grain sizes of up to 3 μm, according to SEM data. Zinc oxide has a sintering effect on ceramics. Therefore, the grain size in ceramics is large and varies from 2 to 7 μm. Full article

(This article belongs to the Section Inorganic and Solid State Chemistry)

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20 pages, 5044 KiB

Open AccessReview

Cocktail of Catalysts: A Dynamic Advance in Modern Catalysis

by Mikhail P. Egorov, Vladimir Ya. Lee and Igor V. Alabugin

Chemistry 2025, 7(4), 109; https://doi.org/10.3390/chemistry7040109 - 26 Jun 2025

Abstract

Cocktail-type catalysis represents a significant shift in the understanding of catalytic processes, recognizing that multiple interconverting species—such as metal complexes, clusters, and nanoparticles—can coexist and cooperate within a single reaction environment. Originating from mechanistic studies on palladium-catalyzed systems, this concept challenges the classical [...] Read more.

Cocktail-type catalysis represents a significant shift in the understanding of catalytic processes, recognizing that multiple interconverting species—such as metal complexes, clusters, and nanoparticles—can coexist and cooperate within a single reaction environment. Originating from mechanistic studies on palladium-catalyzed systems, this concept challenges the classical division between homogeneous and heterogeneous catalysis. Instead, it introduces a dynamic framework where catalysts adapt and evolve under reaction conditions, often enhancing efficiency, selectivity, and durability. Using advanced spectroscopic, microscopic, and computational techniques, researchers have visualized the formation and transformation of catalytic species in real time. The cocktail-type approach has since been extended to platinum, nickel, copper, and other transition metals, revealing a general principle in catalysis. This approach not only resolves long-standing mechanistic inconsistencies, but also opens new directions for catalyst design, green chemistry, and sustainable industrial applications. Embracing the complexity of catalytic systems may redefine future strategies in both fundamental research and applied catalysis. Full article

(This article belongs to the Special Issue Celebrating the 50th Anniversary of Professor Valentine Ananikov)

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11 pages, 3231 KiB

Open AccessArticle

A Nitrogen-Rich Luminescent Zn(II) Coordination Polymer Based on a 2,4,6-Tris(di-2-pyridylamino)-1,3,5-triazine for Differential Fluorescent Sensing of Antibiotics in Aqueous Medium

by Sajeetha Parveen Banu, Mannanthara Kunhumon Noushija, Binduja Mohan and Sankarasekaran Shanmugaraju

Chemistry 2025, 7(4), 108; https://doi.org/10.3390/chemistry7040108 - 25 Jun 2025

Abstract

The design of suitable chemosensors for environmental pollutants and toxins detection at trace levels remains a critical area of research. Among various chemosensors, Zn(II) coordination polymers have garnered special interest as fluorescent probes for environmental applications. In this article, we report the synthesis [...] Read more.

The design of suitable chemosensors for environmental pollutants and toxins detection at trace levels remains a critical area of research. Among various chemosensors, Zn(II) coordination polymers have garnered special interest as fluorescent probes for environmental applications. In this article, we report the synthesis of a nitrogen-rich luminescent Zn(II) coordination polymer, TDPAT-Zn-CP, designed for differential fluorescent sensing of antibiotics in an aqueous medium. TDPAT-Zn-CP was synthesized using a star-shaped 2,4,6-tris(di-2-pyridylamino)-1,3,5-triazine (TDPAT) fluorophore, a promising blue-emitting compound. The morphological and structural properties of TDPAT-Zn-CP were thoroughly analyzed using conventional spectroscopic and analytical techniques. The fluorescence titration studies in aqueous medium demonstrated that TDPAT-Zn-CP exhibits remarkable selectivity, sensitivity, and differential fluorescence sensing responses towards various antibiotics. Among the antibiotics tested, TDPAT-Zn-CP displayed a significant fluorescence quenching and high selectivity for sulfamethazine (SMZ), with a Stern–Volmer quenching constant of K_SV = 1.68 × 10⁴ M⁻¹ and an impressive sensitivity of 4.95 ppb. These results highlight the potential of TDPAT-Zn-CP as a practically useful, highly effective polymeric sensor for the differential fluorescence-based detection of antibiotics in water, offering a promising approach for environmental monitoring and contamination control. Full article

(This article belongs to the Section Supramolecular Chemistry)

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12 pages, 2780 KiB

Open AccessArticle

Catalytic Ozonation of Diclofenac Using CuO/Al₂O₃- and MnO₂/Al₂O₃-Supported Catalysts

by Wenli Zhou, Xiaoxia Wang, Yanghong Xu, Qingsong Xu, Zheng Shen and Junlian Qiao

Chemistry 2025, 7(4), 107; https://doi.org/10.3390/chemistry7040107 - 25 Jun 2025

Abstract

Pharmaceuticals such as diclofenac (DCF), a widely used anti-inflammatory drug, are frequently detected in water bodies and pose serious environmental and health risks due to their persistence and low biodegradability. Although ozonation is an effective method for pollutant removal, its efficiency is often [...] Read more.

Pharmaceuticals such as diclofenac (DCF), a widely used anti-inflammatory drug, are frequently detected in water bodies and pose serious environmental and health risks due to their persistence and low biodegradability. Although ozonation is an effective method for pollutant removal, its efficiency is often limited by low ozone utilization and incomplete mineralization. In this work, CuO/Al₂O₃- and MnO₂/Al₂O₃-supported catalysts were prepared via an impregnation method and evaluated for their performance in catalytic ozonation of diclofenac (DCF) in an aqueous solution. The catalysts were characterized by TEM, N₂ adsorption–desorption, FTIR, and XPS analyses. The effects of catalyst type, dosage, initial pH, and ozone flow rate on degradation efficiency were systematically investigated. Under optimal conditions, the DCF removal efficiencies reached 73.99% and 76.33% using CuO/Al₂O₃ and MnO₂/Al₂O₃, respectively, while COD removal efficiencies were 77.6% and 89.3%. Quenching experiments indicated that hydroxyl radicals (•OH) were the predominant reactive species involved in the catalytic ozonation process. The results demonstrate that supported CuO and MnO₂ catalysts can effectively enhance diclofenac degradation by ozone, offering potential for advanced water treatment applications. Full article

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36 pages, 5930 KiB

Open AccessReview

Pyrazolopyridines and Pyrazolopyrimidines as Functional Dipolar Scaffolds: An Approach Regarding Synthesis and Photophysics

by Silvia Cruz and Jaime Portilla

Chemistry 2025, 7(4), 106; https://doi.org/10.3390/chemistry7040106 - 24 Jun 2025

Abstract

Pyrazolopyridines and pyrazolopyrimidines are 5:6 aza-fused N-heteroaromatic compounds (NHACs) comprising a pyrazole ring fused to a pyridine or pyrimidine ring. They exhibit dipolar behavior due to their π-excessive and π-deficient characteristics conferred by their five- and six-membered rings. These features favor their stability, [...] Read more.

Pyrazolopyridines and pyrazolopyrimidines are 5:6 aza-fused N-heteroaromatic compounds (NHACs) comprising a pyrazole ring fused to a pyridine or pyrimidine ring. They exhibit dipolar behavior due to their π-excessive and π-deficient characteristics conferred by their five- and six-membered rings. These features favor their stability, reactivity, and structural diversity, offering numerous modular and functional derivatives (e.g., pyrazolo[1,2-a]pyridines, pyrazolo[1,5-a]pyrimidines, etc.). They have been utilized to obtain relevant chemicals in pharmaceuticals, photophysics, industry, and materials science; thus, their synthesis is highly desirable for discovering novel or improved applications. Therefore, this review focuses on recent advances in the synthesis and applications of these compounds, considering reports from the last decade (2015–2024), with particular emphasis on photophysics, as they contain dipolar 5:6 aza-fused rings as essential scaffolds for this purpose. Full article

(This article belongs to the Section Molecular Organics)

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11 pages, 1107 KiB

Open AccessArticle

Piplartine, a Bioactive Amide from Piper truncatum, Displays Potent Anthelmintic Activity Against the Zoonotic Nematode Angiostrongylus cantonensis

by Lucas Fukui-Silva, Sophia C. Spoladore, Bruna L. Lemes, Camila S. Amorim, Marina M. Gonçalves, João Henrique G. Lago and Josué de Moraes

Chemistry 2025, 7(4), 105; https://doi.org/10.3390/chemistry7040105 - 23 Jun 2025

Abstract

Parasitic nematodes, such as the zoonotic rat lungworm Angiostrongylus cantonensis, pose a significant global health burden, with current anthelmintics like albendazole showing limited efficacy. Here, we report the isolation of piplartine from Piper truncatum Vell. (Piperaceae) and its potent in vitro activity [...] Read more.

Parasitic nematodes, such as the zoonotic rat lungworm Angiostrongylus cantonensis, pose a significant global health burden, with current anthelmintics like albendazole showing limited efficacy. Here, we report the isolation of piplartine from Piper truncatum Vell. (Piperaceae) and its potent in vitro activity against A. cantonensis larvae. Piplartine demonstrated superior efficacy to albendazole, with EC₅₀ values of 8.3 µM for first-stage larvae (L1) and 10.4 µM for infective third-stage larvae (L3), compared to 14.2 µM (L1) and 15.6 µM (L3) for albendazole. Notably, piplartine exhibited no toxicity in the Caenorhabditis elegans model at therapeutic concentrations, underscoring its selective antiparasitic action. In silico profiling further revealed favorable drug-likeness and pharmacokinetic properties, including high gastrointestinal absorption and blood–brain barrier permeability, which are critical for targeting neurotropic infections. As the first study to characterize the activity of piplartine against A. cantonensis, our work highlights its potential as a structurally novel anthelmintic lead. Based on the obtained results, piplartine may be considered a promising and accessible candidate for combating angiostrongyliasis and related helminthic infections. Full article

(This article belongs to the Section Biological and Natural Products)

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14 pages, 5368 KiB

Open AccessArticle

HClO as a Disinfectant: Assessment of Chemical Sustainability Aspects by a Morphological Study

by Alessandro Gessi, Giuseppe Marghella, Stefania Bruni, Alberto Ubaldini and Elena Tamburini

Chemistry 2025, 7(4), 104; https://doi.org/10.3390/chemistry7040104 - 23 Jun 2025

Abstract

Hypochlorous acid solutions are used as effective disinfectants in many settings, including operating rooms and other hospital environments. During and after the COVID-19 pandemic, their use increased significantly, and this work stems from that development. In fact, despite their undoubtedly excellent properties, these [...] Read more.

Hypochlorous acid solutions are used as effective disinfectants in many settings, including operating rooms and other hospital environments. During and after the COVID-19 pandemic, their use increased significantly, and this work stems from that development. In fact, despite their undoubtedly excellent properties, these solutions can constitute a very aggressive system for a variety of different materials that are very common in those environments. Materials that can be subject to corrosion include steels, copper-based alloys, and components in electronic devices. This work aims to investigate the responses of these materials to long but intermittent exposures to HClO disinfectant solutions. It consists of a compatibility test, performed on several reference materials with HClO used as a surface disinfectant, connected with NaCl’s eventual presence/deposition over them. To perform the investigations in a manner consistent with the duration of compatible laboratory analyses, the samples were immersed in electrolytically prepared HClO solutions for 750 h, which is a duration considered equivalent to normal exposure to disinfectant aerosols over 3 years. Analyzing the large amount of experimental data gathered yielded interesting results. Where the exposure of non-metallic materials or steel did not lead to compatibility issues, bare metals showed degradation due to salt deposition. This article summarizes the morphological studies, i.e., a huge experimental work conducted at the ENEA IMPACT lab in Bologna and part of the PhD work of the corresponding author. Full article

(This article belongs to the Section Green and Environmental Chemistry)

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12 pages, 2672 KiB

Open AccessArticle

Visible-Light-Mediated Dehydrogenative Cross-Coupling of Azaarenes and Ethers

by Junsong Song, Wanyu Chen, Xin Chen, Yi Zhou, Bin Han, Yao Wang, Honghua Jia, Kai Guo, Jiangkai Qiu, Jian Wang and Canliang Ma

Chemistry 2025, 7(4), 103; https://doi.org/10.3390/chemistry7040103 - 23 Jun 2025

Abstract

Heteroaromatic motifs are prevalent in natural products and numerous high-value drug molecules. Consequently, the construction of alkylated heterocyclic frameworks holds significant importance. The Minisci reaction of heteroarenes has evolved into a flexible technique for the synthesis of substituted heterocyclic derivatives. However, the use [...] Read more.

Heteroaromatic motifs are prevalent in natural products and numerous high-value drug molecules. Consequently, the construction of alkylated heterocyclic frameworks holds significant importance. The Minisci reaction of heteroarenes has evolved into a flexible technique for the synthesis of substituted heterocyclic derivatives. However, the use of strong oxidants and external acid is inevitable during the reaction process. Herein, we present a versatile and accessible method for achieving cross dehydrogenation coupling between quinoline derivatives and inactive ether. This strategy utilizes inexpensive NaI and PPh₃ to support the reaction, obviating the need for metal complexes or sacrificial oxidants, and enables the straightforward synthesis of a diverse library of alkyl-substituted N-heteroarenes. Additionally, radical trapping experiments and fluorescence quenching experiments have been conducted to gain a more comprehensive understanding of the reaction mechanism. Full article

(This article belongs to the Special Issue Organic Chalcogen Chemistry: Recent Advances)

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17 pages, 1028 KiB

Open AccessArticle

Angular 6/6/5/6-Annelated Pyrrolidine-2,3-Diones: Growth-Regulating Activity in Chlorella vulgaris

by Anastasia D. Novokshonova, Pavel V. Khramtsov and Ekaterina E. Khramtsova

Chemistry 2025, 7(4), 102; https://doi.org/10.3390/chemistry7040102 - 21 Jun 2025

Abstract

Chlorella vulgaris, a unicellular microalga with broad industrial applications, is a valuable source of bioactive compounds, including proteins, pigments, and lipids. However, optimizing its growth and metabolite production remains a challenge. This study investigates the potential of angular 6/6/5/6-annelated pyrrolidine-2,3-diones—structurally complex small [...] Read more.

Chlorella vulgaris, a unicellular microalga with broad industrial applications, is a valuable source of bioactive compounds, including proteins, pigments, and lipids. However, optimizing its growth and metabolite production remains a challenge. This study investigates the potential of angular 6/6/5/6-annelated pyrrolidine-2,3-diones—structurally complex small molecules resembling alkaloids and 13(14 → 8)abeo-steroids—as novel growth stimulants for C. vulgaris. A series of these compounds (20 structurally diverse derivatives, including 7 previously unreported ones) were synthesized and screened for their ability to enhance microalgal growth. Primary screening identified one compound as a promising candidate, significantly increasing algae cell concentration in microplate cultures. Subsequent validation in flask-scale experiments revealed that this candidate induced a 19% increase in protein content at 1 μmol/L, suggesting potential for protein enrichment in algal biomass. Stability studies of the candidate compound revealed its significant hydrolytic degradation in aqueous media. These findings highlight the potential of angular 6/6/5/6-annelated pyrrolidine-2,3-diones as modulators of microalgal metabolism, offering a new avenue for enhancing C. vulgaris biomass quality, particularly for protein-rich applications in the food and feed industries. Full article

(This article belongs to the Section Molecular Organics)

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14 pages, 2696 KiB

Open AccessArticle

Isolation and Characterisation of Two New Lactones from the Atacama Desert-Derived Fungus Chrysosporium merdarium

by Ahlam Haj Hasan, Gagan Preet, Rishi Vachaspathy Astakala, Meshari Al-Furayh, Emmanuel Tope Oluwabusola, Rainer Ebel and Marcel Jaspars

Chemistry 2025, 7(3), 101; https://doi.org/10.3390/chemistry7030101 - 19 Jun 2025

Abstract

The Atacama Desert, an unexplored habitat, offers intriguing potential for natural product chemistry due to the unique adaptations of microorganisms to aridity, extreme salinity, and high UV radiation. Over several years, soil samples were collected from various locations across the desert, leading to [...] Read more.

The Atacama Desert, an unexplored habitat, offers intriguing potential for natural product chemistry due to the unique adaptations of microorganisms to aridity, extreme salinity, and high UV radiation. Over several years, soil samples were collected from various locations across the desert, leading to the isolation of diverse microorganisms. This paper presents the isolation and structural characterisation of two new 10-membered lactones, curvulalide B and C (3 and 4). These compounds are epimers of each other and are produced by one of the fungi isolated from the samples collected, using LC–MS and 1D and 2D NMR techniques. The compounds were tested against the ESKAPE pathogens, bovine mastitis pathogens, and Cryptococcus neoformans but were inactive against them. Full article

(This article belongs to the Section Biological and Natural Products)

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21 pages, 4033 KiB

Open AccessArticle

Nature-Inspired Redox Active Organic Molecules: Design, Synthesis, and Characterization of Pyridine Derivatives

by Gloria M. Acosta-Tejada, Martha M. Flores-Leonar, Jazmín García-Ramírez, Víctor M. Ugalde-Saldívar and Alfredo Vázquez

Chemistry 2025, 7(3), 100; https://doi.org/10.3390/chemistry7030100 - 18 Jun 2025

Abstract

In this article, we present experimental and theoretical studies of pyridine derivatives (pyDs) inspired by natural systems to investigate the electron transfer processes occurring in aqueous media and elaborate a theoretical model that adequately predicts the behavior of new derivatives. Our results might [...] Read more.

In this article, we present experimental and theoretical studies of pyridine derivatives (pyDs) inspired by natural systems to investigate the electron transfer processes occurring in aqueous media and elaborate a theoretical model that adequately predicts the behavior of new derivatives. Our results might be relevant to scientific and technological applications, including energy storage, redox-active scaffolds for organic synthesis, photoredox catalysis, and new materials. The synthesis of eight pyDs is reported. To improve water solubility, six new compounds are hexafluorophosphate alkylammonium salts. The pyDs exhibit irreversible redox processes, with electron-donating substituents decreasing the cathodic peak potential while electron-withdrawing groups increase it; when both substituents are present, the latter effect prevails. A computational study was performed to investigate the electrochemical behavior of the synthesized compounds and design new electroactive pyDs. DFT calculations provided the predominant species’ redox potentials and acidity constants to elaborate Pourbaix diagrams for each compound. The synthesized molecules exhibit a two-electron-one-proton dismutation process in the water pH window. Beyond this range, stabilized radical species undergo one-electron exchange processes. We correlated experimental and calculated parameters, screening 22 additional derivatives to evaluate their electrochemical behavior, identifying potential candidates capable of performing a one-electron transfer process in the pH window of water, revealing new applications for pyDs. Full article

(This article belongs to the Section Molecular Organics)

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10 pages, 2306 KiB

Open AccessArticle

Transformation of Linear Alkenyl N-Alkoxy Carbamates into Cyclic Bromo Carbonates

by Shyam Sathyamoorthi and Steven P. Kelley

Chemistry 2025, 7(3), 99; https://doi.org/10.3390/chemistry7030099 - 16 Jun 2025

Abstract

We present a protocol for the facile conversion of linear alkenyl N-alkoxy carbamates into cyclic bromo carbonates. The reaction is operationally simple, uses widely available, inexpensive reagents, and requires no rigorous exclusion of air or moisture. A range of functional groups is [...] Read more.

We present a protocol for the facile conversion of linear alkenyl N-alkoxy carbamates into cyclic bromo carbonates. The reaction is operationally simple, uses widely available, inexpensive reagents, and requires no rigorous exclusion of air or moisture. A range of functional groups is compatible, and the reaction diastereoselectivities vary from good to excellent. The reactions are scalable, and the resultant carbonates can be further transformed. Full article

(This article belongs to the Special Issue Oxygen-Containing Heterocyclic Compounds: Recent Advances in Chemistry)

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28 pages, 4509 KiB

Open AccessArticle

Targeted Drug Delivery of Anticancer Agents Using C₅N₂ Substrate: Insights from Density Functional Theory

by Syeda Huda Mehdi Zaidi, Muhammad Ajmal, Muhammad Ali Hashmi and Ahmed Lakhani

Chemistry 2025, 7(3), 98; https://doi.org/10.3390/chemistry7030098 - 13 Jun 2025

Abstract

Cancer has a threatening impact on human health, and it is one of the primary causes of fatalities worldwide. Different conventional treatments have been employed to treat cancer, but their non-specific nature reduces their therapeutic efficacy. This study employs a C₅N [...] Read more.

Cancer has a threatening impact on human health, and it is one of the primary causes of fatalities worldwide. Different conventional treatments have been employed to treat cancer, but their non-specific nature reduces their therapeutic efficacy. This study employs a C₅N₂-based targeted drug carrier to study the delivery mechanism of anticancer drugs, particularly cisplatin, carmustine, and mechlorethamine, using density functional theory (DFT). The geometries of the drugs, the C₅N₂ substrate, and the drug@C₅N₂ complexes were optimized at the PBE0-D3BJ/def2SVP level of theory. Interaction energy was computed for the complexes which follow the trend, i.e., cisplatin@C₅N₂ (−27.60 kcal mol⁻¹) > carmustine@C₅N₂ (−19.69 kcal mol⁻¹) > mechlorethamine@C₅N₂ (−17.79 kcal mol⁻¹). The non-covalent interaction (NCI) and quantum theory of atoms in molecules (QTAIM) analyses confirmed the presence of van der Waals forces between the carmustine@C₅N₂ and mechlorethamine@C₅N₂ complexes, while weak hydrogen bonding has also been observed between the cisplatin@C₅N₂ complex. Electron localization function (ELF) analysis was performed to analyze the degree of delocalization of electrons within the complexes. The electronic properties of the analytes and the C₅N₂ substrate confirmed the enhanced reactivity of the complexes and illustrated electron density shift between the drugs and the C₅N₂ sheet. Recovery time was determined to assess the biocompatibility and the desorption behavior of the drugs. Moreover, negative solvation energies and increased dipole moments in a solvent phase manifested enhanced solubility and easy circulation of the drugs in biological media. Subsequently, this study illustrates that cisplatin@C₅N₂, carmustine@C₅N₂, and mechlorethamine@C₅N₂ complexes can be utilized as efficient drug delivery systems. Full article

(This article belongs to the Section Theoretical and Computational Chemistry)

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25 pages, 2067 KiB

Open AccessReview

Revolutionizing Cancer Vaccine: The Power of Advanced Nanotechnology

by Saranya Udayakumar, Shangavy Pandiarajan, Devadass Jessy Mercy, Jayaprakash Suresh, Jashwanth Raj Jagadeesh kumar, Agnishwar Girigoswami and Koyeli Girigoswami

Chemistry 2025, 7(3), 97; https://doi.org/10.3390/chemistry7030097 - 13 Jun 2025

Abstract

Developing an effective vaccine that is safer is the main focus in the field of cancer immunotherapy. Among other therapeutic approaches, cancer nanovaccination is formulated to deliver tumor adjuvant or antigen to the antigen-presenting cells (APCs) to prevent cancer relapse and metastasis. It [...] Read more.

Developing an effective vaccine that is safer is the main focus in the field of cancer immunotherapy. Among other therapeutic approaches, cancer nanovaccination is formulated to deliver tumor adjuvant or antigen to the antigen-presenting cells (APCs) to prevent cancer relapse and metastasis. It has shown excellent efficacy in inhibiting cancer growth. Herein, we discussed various forms of nanovaccines, including lipid-based nanovaccines, metal-based nanovaccines, carbon nanotube-based nanovaccines, PLGA-based nanovaccines, exosome-based nanovaccines, dendritic cell-based nanovaccines, and self-adjuvant nanovaccines in cancer immunotherapy, including their therapeutic effect. We expect that the investigated content will provide a valuable reference for future research and the development of nanovaccines for cancer treatment. Full article

(This article belongs to the Section Medicinal Chemistry)

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11 pages, 4432 KiB

Open AccessArticle

Preparation, Crystal Structure, and Energetic Properties of Four 2,4,7,9-Tetranitro-10H-benzofuro[3,2-b]indole (TNBFI) Based Solvates

by Yiru Chen, Mi Yan, Chunbo Shi, Peilin Yang, Jinkun Guo, Yu Liu and Shiliang Huang

Chemistry 2025, 7(3), 96; https://doi.org/10.3390/chemistry7030096 - 9 Jun 2025

Abstract

Understanding the reactivity and the crystallinity of energetic materials in a solvent is significantly important for their synthesis, purification, and recrystallization. Here, the recrystallization of TNBFI (2,4,7,9-tetranitro-10H-benzofuro[3,2-b]indole), a primary explosive with good thermal stability, in different solvents was studied. Four TNBFI [...] Read more.

Understanding the reactivity and the crystallinity of energetic materials in a solvent is significantly important for their synthesis, purification, and recrystallization. Here, the recrystallization of TNBFI (2,4,7,9-tetranitro-10H-benzofuro[3,2-b]indole), a primary explosive with good thermal stability, in different solvents was studied. Four TNBFI solvates, including TNBFI·AC (AC = acetone), TNBFI·2DMSO (DMSO = dimethyl sulfoxide), TNBFI·4DIO (DIO = 1,4-dioxane), and TNBFI·ACN (ACN = acetonitrile), were obtained. The crystal structures of the solvates were determined by single-crystal X-ray diffraction (SCXRD). The molecular packing and intermolecular interactions in the solvate structures were investigated, and their energetic properties were predicted. Among them, TNBFI·ACN showed good detonation performance with a detonation velocity of 6228 m·s⁻¹ and detonation pressure of 16.23 GPa, which was comparable to TNT and with a potential application in both ammunition and industry. These results will be helpful in the synthesis and purification of TNBFI and valuable for the design of the solvate structure for other energetic materials. Full article

(This article belongs to the Section Chemistry of Materials)

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14 pages, 7215 KiB

Open AccessArticle

Insight into the Dyeability of Bio-Based Polyamide 56 by Natural Dyes

by Chenchen Sun, Jiaqing Wu and Ying Wang

Chemistry 2025, 7(3), 95; https://doi.org/10.3390/chemistry7030095 - 9 Jun 2025

Abstract

Bio-based polyamide 56 (PA56) is a new sustainable material in the polyamide family. In this study, dyes suitable for PA56 fibers were experimentally screened from natural plants rich in pigments. The results showed that the preferred natural dyes for PA56 fabric are turmeric [...] Read more.

Bio-based polyamide 56 (PA56) is a new sustainable material in the polyamide family. In this study, dyes suitable for PA56 fibers were experimentally screened from natural plants rich in pigments. The results showed that the preferred natural dyes for PA56 fabric are turmeric for a yellow hue, madder for a red hue, catechu for a brown hue, and indigo for a blue hue. A green hue was achieved by the two-bath dyeing method using indigo and turmeric, respectively. For a dyability comparison with conventional PA6 and PA66, PA56, PA6, and PA66 fabrics were woven under identical conditions and dyed with turmeric, madder, catechu, and commercial indigo extracts. PA56 fabric exhibited the best dye uptake and the fastest dyeing rate (PA56 > PA6 > PA66). The reason for the excellent dyeability of PA56 fibers was analyzed in terms of differential scanning calorimetry measurement and molecular dynamics simulations. The results showed that the lowest crystallinity was exhibited by PA56 (PA56 < PA6 < PA66); in addition, PA56 displayed the largest fractional free volume (PA56 > PA6 > PA66). These structural characteristics contribute to the excellent dyeability of PA56 fibers. Therefore, PA56 fibers are promising materials, as they are derived from a sustainable source and have superior dyeing properties compared to PA6 and PA66 fibers. Full article

(This article belongs to the Topic Green and Sustainable Chemical Products and Processes)

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12 pages, 5324 KiB

Open AccessArticle

One-Step Hydrothermal Synthesis of Multicolour Graphene Quantum Dots and Study of Their Luminescence Mechanism

by Beibei Wang, Ling Sun, Kai Liu, Di Wu, Jinqiu Wang and Fang Geng

Chemistry 2025, 7(3), 94; https://doi.org/10.3390/chemistry7030094 - 6 Jun 2025

Abstract

Multicolour graphene quantum dots (GQDs), from blue to orange emitting, were successfully synthesized via a one-step hydrothermal method using potassium hydrogen phthalate and o-phenylenediamine as the raw materials. After purification by silica gel column chromatography, four kinds of GQDs with maximum emission wavelengths [...] Read more.

Multicolour graphene quantum dots (GQDs), from blue to orange emitting, were successfully synthesized via a one-step hydrothermal method using potassium hydrogen phthalate and o-phenylenediamine as the raw materials. After purification by silica gel column chromatography, four kinds of GQDs with maximum emission wavelengths of 420 nm (blue), 500 nm (green), 540 nm (yellow), and 555 nm (orange) were obtained, and all had a high quantum yield (9.7%, 8.8%, 9.3%, and 10.3%, respectively). The structural characterization revealed that the synthesized GQDs had a regular morphology, with a size of 2–3 nm and a thickness of 1–2 nm. The D-band-to-G-band ratio was less than 0.3, indicating that the GQDs had a high degree of graphitization. In addition, the emission peaks of the GQDs were red-shifted as the particle size increased, confirming that their luminescence was dominated by the quantum confinement effect. By analyzing the surface states and the functional groups of the multicolour GQDs, it was found that the GQDs had a similar elemental composition, which further proved that the emission wavelengths did not depend on the surface element composition, but conformed to the luminescence mechanism regulated by the quantum-limited effect. Furthermore, the four types of GQDs exhibited low cytotoxicity and good stability, suggesting their potential applications in biomarkers and for the synchronous detection of a variety of analytes. Full article

(This article belongs to the Section Chemistry at the Nanoscale)

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12 pages, 1967 KiB

Open AccessArticle

Cholesteric Liquid Crystal Polymer Network Patterns with a Golden Structural Color

by Qingyan Zeng, Wei Liu, Yi Li and Yonggang Yang

Chemistry 2025, 7(3), 93; https://doi.org/10.3390/chemistry7030093 - 3 Jun 2025

Abstract

Cholesteric liquid crystal polymer network (CLCN) films with composite structural colors have potential applications in decoration and anti-counterfeiting. Herein, a thermochromic acrylate-based cholesteric liquid crystal mixture was prepared. The structural color of CLCN films can be controlled by the photopolymerization temperature. Based on [...] Read more.

Cholesteric liquid crystal polymer network (CLCN) films with composite structural colors have potential applications in decoration and anti-counterfeiting. Herein, a thermochromic acrylate-based cholesteric liquid crystal mixture was prepared. The structural color of CLCN films can be controlled by the photopolymerization temperature. Based on the oxygen inhibition of the acrylate group, CLCN films with double reflection bands were prepared using a two-step photopolymerization method. The distance between these two reflection bands was controlled by the polymerization temperatures of these two steps. Since golden colors are the most attractive for decoration, herein, colorful patterns with a golden structural color were prepared by controlling the polymerization temperatures. Full article

(This article belongs to the Section Supramolecular Chemistry)

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