ChemPlusChemPub Date : 2025-03-07DOI: 10.1002/cplu.202500024
Prabhakar Lingappa Shetti, Sujatha Parameswaran, Vitthalrao S Kashid, Nilesh N Wankhede
{"title":"SYNTHESIS OF FLUORO AND NITRO PYRAZOLINE DERIVATIVES: ANTICANCER AND MOLECULAR DOCKING STUDIES.","authors":"Prabhakar Lingappa Shetti, Sujatha Parameswaran, Vitthalrao S Kashid, Nilesh N Wankhede","doi":"10.1002/cplu.202500024","DOIUrl":"https://doi.org/10.1002/cplu.202500024","url":null,"abstract":"<p><p>A series of novel fluoro and nitro pyrazoline derivatives (3a-3f and 4a-4e) was synthesized and characterized using various spectroscopic techniques. Initially, the Claisen-Schmidt condensation reaction was used to synthesize chalcone derivatives. The reaction between 5-bromo-2-acetyl thiophene with various substituted pyrazole aldehydes in the presence of PEG-400 (green solvent) gives a high yield of chalcones. Further, pyrazoline derivatives were synthesized by a reaction between 3-F and 3-NO₂ phenylhydrazine with synthesized chalcones in reflux conditions. In vitro cytotoxicity screening was carried out for the series against breast cancer (MCF-7) and lung adenocarcinoma (A549) cells. The MTT assay reveals that compounds 3e and 4c demonstrate good cytotoxicity against MCF-7, while 3d and 4b showed substantial inhibition of A549 cells. Flow cytometry analysis with 3e, 4c, 3d, and 4b indicates that these induce cell cycle arrest at the G1/S phase, leading to decreased cell proliferation and cell death. Further, mechanistic studies unveil that these compounds trigger apoptosis. In the PARP inhibition assay, 4c showed considerable inhibition compared to pamiparib. Molecular docking studies further support this by revealing a high binding affinity of 4c for the PARP enzyme. The results suggest that pyrazoline derivatives have the potential to be developed into effective anticancer agents.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":" ","pages":"e202500024"},"PeriodicalIF":3.0,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143571797","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Glycosylated Phosphorous Corrole as effective Photosensitizers for Cancer Photodynamic Therapy via Enhancing cellular Uptake.","authors":"Qiu-Juan Xie, Jing-He Cen, Feng Li, Ze-Yu Liu, Yu-Hui Liao, Hai-Yang Liu, Liang-Bing Fu","doi":"10.1002/cplu.202500079","DOIUrl":"https://doi.org/10.1002/cplu.202500079","url":null,"abstract":"<p><p>Developing effective photosensitizers (PSs) is the most important for cancer photodynamic therapy (PDT) treatment. Phosphrous corrole complex is a kind of promising photosensitizer. Herein, we report the synthesis and anticancer activity of a novel glycosylated phosphorous(V) corrole PS 5,15-bis(pentafuorophenyl)-10-(4-glycosyl phenyl) corrole phosphorous complex (2-P) which was prepared from the glycosylation of phosphorous 5,15-bis(pentafuorophenyl)-10-(4-oxhydryl phenyl) corrole (1-P). Experimental results indicate that 2-P exhibits significantly higher uptake in cancer cells than 1-P, leading to an enhanced photo-cytotoxicity toward tumor cells while maintaining low dark or phototoxicity to normal cells such as HEK293T. Upon light exposure, 2-P may remarkably increase the reactive oxygen species (ROS) level of tumor cells, a key factor for enhancing the PDT efficacy. This study demonstrates the potential of 2-P as an effective PS for PDT, highlighting the glycosylation modification is an effective strategy for the design of new phosphorous corrole PDT drugs.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":" ","pages":"e202500079"},"PeriodicalIF":3.0,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143583922","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ChemPlusChemPub Date : 2025-03-05DOI: 10.1002/cplu.202400720
Austen C Adams, Melodee O Seifi, Ashan P Wettasinghe, Jason D Slinker
{"title":"Applying Machine Learning to Predict Electron Transfer Kinetics from Voltammetry Experiments.","authors":"Austen C Adams, Melodee O Seifi, Ashan P Wettasinghe, Jason D Slinker","doi":"10.1002/cplu.202400720","DOIUrl":"https://doi.org/10.1002/cplu.202400720","url":null,"abstract":"<p><p>Electrochemistry enables precise measurements for sensors, electronics, and biochemical devices. Nonetheless, modeling the electron transfer kinetics of electrochemistry experiments is time-consuming to perform and account for nonideality. We utilize multiple machine learning (ML) approaches to create adaptive and predictive models to rapidly determine the parameters of electron transfer kinetics from heterogeneous experimental square wave voltammograms from surface-bound electrochemistry. Our models include Gaussian process regressions (GPRs), randomized forests of decision trees, and ML ensemble techniques. Whereas conventional approaches with manual background subtraction and analytic modeling took ~10 hours, ML approaches were trained in 0.2-120 minutes and implemented in a fraction of a second. The GPR method ardExponential performed most accurately but exhibited the longest training time. Randomized forests produced respectable estimates with the shortest training times, while ensembles balanced accuracy and time. Adding one to three kinetic parameters improved the training of these ML models with each parameter added. Overall, this shows that ML can efficiently predict kinetic parameters for surface-bound electrochemistry experiments with heterogeneous voltammograms, enabling rapid automated determination of electron transfer kinetics.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":" ","pages":"e202400720"},"PeriodicalIF":3.0,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143555450","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ChemPlusChemPub Date : 2025-03-04DOI: 10.1002/cplu.202400764
Jelena Živković, Milan Milovanović, Marina Andrić
{"title":"Machine Learning Clustering of Water-Water Interactions in the Cambridge Structural Database.","authors":"Jelena Živković, Milan Milovanović, Marina Andrić","doi":"10.1002/cplu.202400764","DOIUrl":"https://doi.org/10.1002/cplu.202400764","url":null,"abstract":"<p><p>The two machine learning methods (DBSCAN and GMM) have been applied for the analysis of water-water contacts found in crystal structures deposited in the Cambridge Structural Database. The initial dataset was divided into three groups regarding interaction energies between water molecules, and were separately analyzed. The application of machine learning methods enabled finding similar groups of contacts and defining their geometrical parameters. By carefully scrutinizing geometric parameters and visually examining clustering results, we demonstrated how valuable insights into the diverse spectrum of interactions between water molecules can be gained. Expanding the applicability of clustering methods can be achieved by integrating them into existing software for visualizing crystal structures. This approach has the potential to enhance our understanding of material behavior and accelerate the discovery of new materials.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":" ","pages":"e202400764"},"PeriodicalIF":3.0,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143539625","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ChemPlusChemPub Date : 2025-03-04DOI: 10.1002/cplu.202400715
Shruti Sharma, Papia Chowdhury
{"title":"Urea-based carbon quantum dots for recognition of Fe3+ by fluorescence quenching and Pb2+ by fluorescence enhancement.","authors":"Shruti Sharma, Papia Chowdhury","doi":"10.1002/cplu.202400715","DOIUrl":"https://doi.org/10.1002/cplu.202400715","url":null,"abstract":"<p><p>The present study focuses on synthesis of Urea-based carbon quantum dots (UCQDs) using a non-toxic, low-cost hydrothermal method without consumption of any harmful chemical. The synthesized UCQDs were characterized via UV-Vis absorbance, Photoluminescence (PL), and FTIR spectroscopy. Distinct UV-Vis absorption peaks due to π-π* and n-π* transitions and existence of excitation-independent PL emission peaks at ~450 nm and ~525 nm, validated the presence of carbogenic core and nitrogen-enriched surface states. For water dissolved iron (Fe3+) ions UCQD proves its sensitivity by \"Turn Off\" fluorescence response, while it shows a \"Turn On\" sensing for Pb2+ ions. Bensei Hildebrand analysis, Stern-Volmer plots, Job plot and FTIR analysis established the sensing capability of UCQDs by the formation of UCQD: Metal ion complexation. The high quantum yield (~38%), high sensitivity and the low detection limit highlight UCQD's real life applicability for environmental pollution monitoring. The successful detection and quantification of metal ions in real samples validates UCQD as potential future metal ion sensor.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":" ","pages":"e202400715"},"PeriodicalIF":3.0,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143555454","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ChemPlusChemPub Date : 2025-03-04DOI: 10.1002/cplu.202400723
Svitlana M Orlyk, Nina V Vlasenko, Valeriy I Chedryk, Yurii M Nychiporuk, Frederic Averseng, Yannick Millot, Laetitia Valentin, Jacek Gurgul, Stanislaw Dzwigaj
{"title":"Zinc-Containing BEA Zeolites for the Propane Dehydrogenation Reaction: Influence of Adding Yttrium on the Catalytic Properties.","authors":"Svitlana M Orlyk, Nina V Vlasenko, Valeriy I Chedryk, Yurii M Nychiporuk, Frederic Averseng, Yannick Millot, Laetitia Valentin, Jacek Gurgul, Stanislaw Dzwigaj","doi":"10.1002/cplu.202400723","DOIUrl":"https://doi.org/10.1002/cplu.202400723","url":null,"abstract":"<p><p>Research results about the structure, acid-base, redox, and adsorption characteristics of zinc(yttrium)-containing dealuminated BEA zeolites (Si/Al=1000), Zn(Y)SiBEA and their catalytic properties in the propane dehydrogenation with CO<sub>2</sub> (CO<sub>2</sub>-PDH) are presented. The catalysts were prepared through a two-step procedure involving complete dealumination of the BEA zeolite followed by the introduction of Zn<sup>2+</sup> and Y<sup>3+</sup> cations into vacant T-atom sites, by impregnation. The samples obtained were characterized using XRD, XPS, <sup>29</sup>Si DP MAS NMR, low-temperature N<sub>2</sub> ad/desorption, TPR-H<sub>2</sub>, C<sub>3</sub>H<sub>8</sub>/C<sub>3</sub>H<sub>6</sub> (CO<sub>2</sub>, NH<sub>3</sub>)-TPD, and FTIR-Py techniques. The influence of zinc content and yttrium on the functional properties of Zn(Y)SiBEA surface and activity/selectivity of the catalysts (Zn<sub>1.0</sub>-, Zn<sub>2.0</sub>-, and Zn<sub>2.0</sub>Y<sub>2.0</sub>SiBEA) in the CO<sub>2</sub>-PDH process are analyzed. The balanced acid-base characteristics of the Zn(Y)SiBEA catalysts determine their activity/selectivity in the CO<sub>2</sub>-mediated propane dehydrogenation to propene. Propane conversion and propene selectivity/yield over Zn(Y)SiBEA catalysts are higher in the CO<sub>2</sub>-PDH process compared to direct propane dehydrogenation (without CO<sub>2</sub>).</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":" ","pages":"e202400723"},"PeriodicalIF":3.0,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143539633","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ChemPlusChemPub Date : 2025-03-03DOI: 10.1002/cplu.202400743
Masaki Yoshida, Masako Kato
{"title":"Mechanistic Insight into the Thermochromic Emission of One-Dimensional Platinum(II) and Palladium(II) Complex Crystals.","authors":"Masaki Yoshida, Masako Kato","doi":"10.1002/cplu.202400743","DOIUrl":"https://doi.org/10.1002/cplu.202400743","url":null,"abstract":"<p><p>Self-assembled Pt(II) complexes have attracted increasing interest because of their bright and colorful luminescence, as well as their stimuli-responsive properties resulting from metallophilic interactions. This review focuses on the temperature-responsive luminescent behavior (i.e., thermochromic emission) of self-assembled one-dimensional Pt(II) complexes from the viewpoint of the structure-photophysics relationship. The thermochromism of Pd(II) complexes, which have the same d8 electronic configuration as Pt(II) complexes, is also summarized to gain a better understanding of the detailed thermochromic emissions. The mechanism of the thermochromic emissions of Pt(II) and Pd(II) complexes can be understood on the basis of two main temperature-dependent factors: (i) the energy change of the assembly, which induces excited state delocalization over two or more molecules (i.e., excited oligomers), and (ii) the thermal equilibrium between these excited oligomers. The threshold for the metal···metal distance, at which the latter factor becomes more dominant, is also discussed.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":" ","pages":"e202400743"},"PeriodicalIF":3.0,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143539628","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Phosphoric acid vs biogenic mineralization of carbonate apatite and hydroxyapatite in relation to infection-induced urinary stones: physical, chemical and microbiological aspects.","authors":"Jolanta Prywer, Ewa Mielniczek-Brzóska, Agnieszka Torzewska","doi":"10.1002/cplu.202400712","DOIUrl":"https://doi.org/10.1002/cplu.202400712","url":null,"abstract":"<p><p>Carbonate apatite (CA) and hydroxyapatite (HAP) are components of infection urinary stones, the occurrence of which is becoming more frequent, especially in highly developed countries. The reasons for this increase can be traced to the consumption of highly processed food, the production of which uses flavor enhancers and preservatives. One of the substances used in the food industry is phosphoric acid (H3PO4). In this manuscript, we present the results of research on the effect of phosphoric acid on the mineralization of CA and HAP, focusing on physical, chemical and microbiological aspects. The research was conducted in artificial urine in the presence of the relevant bacteria and without them, imitating their activity in a chemical way. The effect of phosphoric acid on the mineralization of CA and HAP is explained based on theoretical speciation analysis of chemical complexes formed in urine in the presence of the tested acid.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":" ","pages":"e202400712"},"PeriodicalIF":3.0,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143539631","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ChemPlusChemPub Date : 2025-03-03DOI: 10.1002/cplu.202500021
Airi Suzuki, Risa Yamamoto, Masato Ito, Yuji Kubo
{"title":"Dibenzofuran[a]-fused BODIPYs: Synthesis, Photophysical Properties, and N 2 O 2 -Boron-Chelation towards NIR Materials for Application in Organic Photodetectors.","authors":"Airi Suzuki, Risa Yamamoto, Masato Ito, Yuji Kubo","doi":"10.1002/cplu.202500021","DOIUrl":"https://doi.org/10.1002/cplu.202500021","url":null,"abstract":"<p><p>Highly annulated boron-dipyrromethenes (BODIPYs) were synthesized with the objective to develop a near-infrared (NIR)-absorbing photodetector. Post-functionalization of the dibenzoBODIPY scaffold enabled it to fuse with the dibenzofuran heterocycle at the a-bond of the pyrrole unit to give the related dyes 1 and 2, which absorb far-red light in tetrahydrofuran. Further structural modification by intramolecular B,O-chelation of 2 yielded the benzo[1,3,2]oxazaborinine-containing dye 14 having an intense absorption band with a λmax value of 812 nm (ε = 1.3 × 105 M‒1 cm‒1), as rationalized by time-dependent density functional theory (TD-DFT)/DFT calculations. Dye 14 exhibited unique emission properties, wherein irradiation at 375 nm led to a dual emission at 822 nm (Ф = 5.1%) and 470 nm (Ф = 7.8%), which could be attributed to the electronic non-adiabatic coupling due to the large energy difference between the S2 and S1 states, according to the anti-Kasha rule. Using a resistance-heating-type vacuum-deposition method, the rigid π-conjugated structure of 14 enabled its application as an NIR photodetector in a single-component device (indium tin oxide/14/Al). Current‒voltage (J-V) measurements under photoirradiation at 870 nm (120 mW cm‒2) produced a photocurrent of 6.05 × 10‒7 A cm‒2 at a bias potential of 0.1 V.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":" ","pages":"e202500021"},"PeriodicalIF":3.0,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143539620","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Shape-Persistent Anthracene-Based Macrocycles Prepared by Reversible Boronic Ester Formation: Crystallization and Structural Analysis.","authors":"Shoma Kasahara, Hironobu Hayashi, Takayuki Okumura, Michio Matsumoto, Mitsuaki Yamauchi, Yoshiyuki Mizuhata, Naoki Aratani, Hiroko Yamada","doi":"10.1002/cplu.202500014","DOIUrl":"https://doi.org/10.1002/cplu.202500014","url":null,"abstract":"<p><p>Shape-persistent macrocycles with confined inner spaces have gained significant interest due to their unique properties and potential applications in gas/molecular recognition, nanoscale templates, and nanoelectronics. In this study, we present an efficient synthesis of macrocycles containing anthracene units through reversible boronic ester formation between 1,2-diols and boronic acids. These template-free macrocycles exhibited diverse internal cavities ranging from 11 Å to 20 Å and readily crystallized in solution and on solid substrates. Powder X-ray diffraction analysis revealed that the crystallinity remained after solvent removal. Single crystal X-ray analysis provided detailed insights into the molecular geometry and packing structure. Notably, a macrocycle with phenyl linkers resembles a pseudo-nanocapsule, as the bulky substituents on both sides of the macrocycles prevented the cavity filling by neighbouring molecules. Consequently, the crystalline powders of the macrocycle with phenyl linkers maintained its crystallinity even after annealing, likely resulting in the highest N2 gas adsorption properties among synthesized macrocycles. This work highlights a robust synthesis strategy for macrocycles, broadening their potential for advanced applications and enabling self-assembled nanoarchitectures.</p>","PeriodicalId":148,"journal":{"name":"ChemPlusChem","volume":" ","pages":"e202500014"},"PeriodicalIF":3.0,"publicationDate":"2025-03-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143536279","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}