ChemistryOpen最新文献

{"title":"Organotin(IV) Alkoxides, Siloxides, and Related Stannoxanes. Characterisation and Thermogravimetric Studies.","authors":"Vlad Penciu, Liliana Bizo, Richard A Varga, Adrian-Alexandru Someşan","doi":"10.1002/open.202400494","DOIUrl":"https://doi.org/10.1002/open.202400494","url":null,"abstract":"<p><p>A series of C,O-chelated organotin(IV) alkoxides, L₂PhSnO^tBu (4), L₂PhSnOMe (6), L₂Sn(O^tBu)₂ (11), and siloxides L₂PhSnOSiPh₃ (3), L₂Sn(OSiPh₃)₂ (10) (L=[2-(CH₂O)₂CH]C₆H₄), was prepared by salt elimination reactions. They were obtained from the organotin(IV) iodides L₂PhSnI (1) or L₂SnI₂ (2) upon reactions with ^tBuOK, MeONa or Ph₃SiONa, respectively, in dry THF or methanol. Under non-inert conditions, compounds 4 and 6 undergo combined hydrolysis and condensation to give the hexaorganodistannoxane (L₂PhSn)₂O (5). The stannoxane 5 is easily hydrolysed to L₂PhSnOH (7), which quickly converts back when heated. Basic hydrolysis of diiodide 2 produces the cyclic oxide (L₂SnO)₃ (8). Its reaction with an equimolar amount of Ph₃SiONa gives only a mixture of the expected L₂SnI(OSiPh₃) (9), 10 and the precursor, 2. Yet, 8 shows a unique reactivity pattern when combine with m-tolyl boronic acid, affording stannaboroxane (L₂SnO)₂OB(m-tol) (12). All the isolated species were characterised in solution by NMR spectroscopy and mass spectrometry. The solid-state molecular structures of 1-5, 10-12 were established by single-crystal X-ray diffraction (XRD). Additionally, thermogravimetric analysis of 3-5, 8, 10, and 12 was conducted.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e202400494"},"PeriodicalIF":2.5,"publicationDate":"2025-02-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143188388","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":"Progress in Aptamer Research and Future Applications.","authors":"Song Liu, Xiaolu Li, Huyang Gao, Jing Chen, Hongfeng Jiang","doi":"10.1002/open.202400463","DOIUrl":"https://doi.org/10.1002/open.202400463","url":null,"abstract":"<p><p>Aptamers are short, single-stranded DNA, RNA or synthetic XNA molecules that bind to target molecules with high specificity and affinity. These intrinsically structured RNA or DNA oligonucleotides are not only substitutes for antibodies, but also show great potential for applications in diagnostics, specific drug delivery, and treatment of certain diseases. While the process of aptamer identification and its core functional mechanism known as systematic evolution of exponentially enriched ligands (SELEX), SELEX involves a number of single processes, each contributing to the success or failure of aptamer generation. Today, aptamers are widely used to facilitate basic research discoveries and clinical diagnostics. In addition, aptamers play a promising role as clinical diagnostic and therapeutic agents. This review provides recent advances in this rapidly growing field of research, with special emphasis on aptamer generation and screening, small molecule aptamers, the development of aptamer applications, and applications in clinical medicine. And it also discusses the problems that still exist today with aptamers.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e202400463"},"PeriodicalIF":2.5,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143122335","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":"In vitro α–Glucosidase Inhibition, Cytotoxicity, SAR, Swiss ADME Prediction and Molecular Docking Study of New N–Substituted Hydantoin Derivatives","authors":"Dr. Ndivhuwo R. Tshiluka,&nbsp;Dakalo T. Mbedzi,&nbsp;Dr. Mpelegeng V. Bvumbi,&nbsp;Prof. Simon S. Mnyakeni-Moleele","doi":"10.1002/open.202400119","DOIUrl":"10.1002/open.202400119","url":null,"abstract":"<p>Diabetes is a chronic metabolic disorder affecting about 463 million people globally. α-Glucosidase (EC.3.2.1.20) inhibitors are among the FDA-approved oral anti-diabetic medications used to treat type 2 diabetes. In search of new potential α-glucosidase inhibitors, fifteen of our previously synthesized hydantoin derivatives <b>8 a</b>–<b>o</b> were evaluated for their antidiabetic activity. All compounds <b>8 a</b>–<b>o</b> showed weak α-glucosidase inhibition at 10, 50 and 100 μM. However, at 200 μM, compound <b>8 o</b> was the most potent among the series followed by compounds <b>8 a, 8 d, 8 l</b> and <b>8 n</b> exhibiting moderate inhibition. The established SAR depended upon the exchange of methyl with methoxy and dioxole derivatives at positions 3 and 4 of the phenyl ring. Cytotoxicity studies revealed that most of the compounds have no cytotoxic effect. Furthermore, Swiss ADME predictions of compounds <b>8 a</b>, <b>8 d</b>, <b>8 i</b>, <b>8 l</b> and <b>8 o</b> showed high gastrointestinal intestinal absorption required for intestinal absorption of any drug. Most compounds did not obey drug-likeness character since they violated Ghose and Veber rules with MW&gt;350 and rotors&gt;11. Molecular docking was carried out to investigate the binding interaction of compounds with the active site of α-glucosidase. The results correlated well with those of the experimental, thereby contributing towards the development of new α-glucosidase inhibitors.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"14 4","pages":""},"PeriodicalIF":2.5,"publicationDate":"2025-02-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.202400119","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143122334","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A Universal Method for the Synthesis of new Heterocyclic Systems: Pyrimido[2,1-f][1,2,4]triazines.","authors":"Samvel N Sirakanyan, Domenico Spinelli, Athina Geronikaki, Victor G Kartsev, Elmira K Hakobyan, Hasmik V Jughetsyan, Hasmik A Yegoryan, Anush A Hovakimyan","doi":"10.1002/open.202400379","DOIUrl":"https://doi.org/10.1002/open.202400379","url":null,"abstract":"<p><p>The synthesis of pyrimido[2,1-f][1,2,4]triazines was performed in four steps. Compounds obtained by acylation of the starting amino esters of thieno[2,3-b]pyridines were reacted with various amines. The resulting amino derivatives underwent cyclization in the presence of hydrazine hydrate leading to new aminomethyl derivatives of thieno[3,2-d]pyrimidines. Further cyclization of the latter resulted to the synthesis of new unique heterocyclic systems: pyrido[3'',2'':4',5']thieno[3',2':4,5]pyrimido[2,1-f][1,2,4]triazines. The uniqueness of these systems lies in the fact that even the combination of the last two cycles represents a new heterocyclic system.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e202400379"},"PeriodicalIF":2.5,"publicationDate":"2025-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143074036","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":"Binding of Selected Ligands to Human Protein Disulfide Isomerase and Microsomal Triglyceride Transfer Protein Complex and the Associated Conformational Changes: A Computational Molecular Modelling Study","authors":"Yong Xiao Yang,&nbsp;Peng Li,&nbsp;Bao Ting Zhu","doi":"10.1002/open.202400034","DOIUrl":"10.1002/open.202400034","url":null,"abstract":"<p>Human protein disulfide isomerase (PDI) is a multifunctional protein, and also serves as the β subunit of the human microsomal triglyceride transfer protein (MTP) complex, a lipid transfer machinery. Dysfunction of the MTP complex is associated with certain disease conditions such as abetalipoproteinemia and cardiovascular diseases. It is known that the functions of PDI or the MTP complex can be regulated by the binding of a small-molecule ligand to either of these two proteins. In the present study, the conformational changes of the MTP complex upon the binding of three selected small-molecule ligands (17β-estradiol, lomitapide and a phospholipid) are investigated based on the available biochemical and structural information by using the protein–ligand docking method and molecular dynamics (MD) simulation. The ligand-binding sites, the binding poses and binding strengths, the key binding site residues, and the ligand binding-induced conformational changes in the MTP complex are analyzed based on the MD trajectories. The open-to-closed or closed-to-open transitions of PDI is found to occur in both reduced and oxidized states of PDI and also independent of the presence or absence of small-molecule ligands. It is predicted that lomitapide and 1,2-diacyl-sn-glycero-3-phosphocholine (a phospholipid) can bind inside the lipid-binding pocket in the MTP complex with high affinities, whereas 17β-estradiol interacts with the lipid-binding pocket in addition to its binding to the interface region of the MTP complex. Additionally, lomitapide can bind to the <i><b>b’</b></i> domain of PDI as reported earlier for E₂. Key residues for the ligand-binding interactions are identified in this study. It will be of interest to further explore whether the binding of small molecules can facilitate the conformational transitions of PDI in the future. The molecular and structural insights gained from the present work are of value for understanding some of the important biological functions of PDI and the MTP complex.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"14 4","pages":""},"PeriodicalIF":2.5,"publicationDate":"2025-01-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.202400034","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143074039","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"In Vitro, Anti-Colon Cancer Activity of Green Dumbbell-Shaped Rhododendron luteum-Based Carbon Dots.","authors":"Alper Durmaz, İbrahim Mizan Kahyaoğlu, Erdi Can Aytar, Ferdane Danışman Kalındemirtaş, Esra Sert, Ayşe Erol-Bozkurt, Selcan Karakuş","doi":"10.1002/open.202400303","DOIUrl":"https://doi.org/10.1002/open.202400303","url":null,"abstract":"<p><p>Colorectal cancer is the second most common cause of cancer-related deaths worldwide and the third most common cancer overall. In this study, we investigate the anti-colon cancer potential of phytochemically, and thermally synthesised novel green carbon dots based on Rhododendron luteum (RL-CDs). A new synthesis method was used to produce carbon dots obtained from the Rhododendron luteum (RL) plant in an environmentally friendly manner. The green RL were characterized using Fourier-transform infrared spectroscopy (FTIR), UV-Vis spectroscopy, transmission electron microscopy (TEM), and artificial intelligence (AI)-based TEM analysis. The FTIR spectrum showed peaks corresponding to the hydroxyl (-OH) vibration of polyphenols at 3500 cm^-1, the C=O vibration of cellulose derivatives at 1728 cm^-1, and the C-O stretching of primary alcohol at 1041 cm^-1. Two UV absorption peaks at roughly 253 nm (UV-C range), and 320 nm (UV-B range) were observed. The size of the green RL was measured to be less than 50 nm, and its morphology was characterized as dumbbell-shaped through TEM analysis. In-vitro studies were performed with HCT116 colon cancer, MCF-7 breast cancer, and normal HUVEC cells. The results demonstrated that the RL-CDs exhibited selective cytotoxic activity against HCT116 colon cancer cells. The results show that the RL extract stimulates cancer cell death by decreasing the CD44/24 ratio, and increasing apoptotic activity. These observations suggest that green RL-CDs could be an effective anticancer agent in colon cancer therapy, investigating their potential in this direction could be a promising way for future research.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e202400303"},"PeriodicalIF":2.5,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143064247","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":"Exploring the Adsorption Features of Furan and 1,n-Dioxane as Environmental Toxins on Two-Dimensional RuC Nanosheet: A DFT Study.","authors":"Amna H M Mahmoud, Muhrail E S Aziz, Abdallah I M Rabee, Mohamed A El-Tayeb, Gamal A H Mekhemer, Tamer Shoeib, Mahmoud A A Ibrahim","doi":"10.1002/open.202400415","DOIUrl":"https://doi.org/10.1002/open.202400415","url":null,"abstract":"<p><p>The potential of the two-dimensional ruthenium carbide (RuC) nanosheet to detect highly toxic environmental compounds - namely, Furan (Fur) and 1,n-Dioxane (1,n-Diox) - was investigated utilizing the density functional theory (DFT) approach. The adsorption features of the Fur and 1,n-Diox molecules on the RuC nanosheet were evaluated in parallel and vertical configurations. From energetic manifestations, Fur and 1,n-Diox molecules preferred to be adsorbed in the parallel configuration rather than the vertical one on the RuC nanosheet with negative E_ads values of -27.80 and -9.30 kcal/mol, respectively, for Fur⋅⋅⋅RuC complexes. Bader charge findings demonstrated an electron-accepting property for the Fur and 1,n-Diox molecules during the adsorption process over the RuC nanosheet, as indicated by positive Q_t values. From the FMO findings, the E_HOMO and E_LUMO values of Fur/1,n-Diox molecules, and the pure RuC nanosheet varied considerably after the adsorption process in both configurations. The band structure and TDOS/PDOS plots of Fur/1,n-Diox⋅⋅⋅RuC complexes showed new bands and peaks for the RuC nanosheet after the adsorption process, proving the capability of the RuC nanosheet to detect the investigated small molecules. The outcomes of the current work can serve as a foundation for using the RuC nanosheets to detect highly toxic small molecules.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e202400415"},"PeriodicalIF":2.5,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143064238","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":"Atomic Adsorption Energies Prediction on Bimetallic Transition Metal Surfaces Using an Interpretable Machine Learning-Accelerated Density Functional Theory Approach","authors":"Jan Goran T. Tomacruz,&nbsp;Michael T. Castro,&nbsp;Miguel Francisco M. Remolona,&nbsp;Allan Abraham B. Padama,&nbsp;Joey D. Ocon","doi":"10.1002/open.202400124","DOIUrl":"10.1002/open.202400124","url":null,"abstract":"<p>In this study, we identified features with the largest contributions and property trends in predicting the adsorption energies of carbon, hydrogen, and oxygen adsorbates on transition metal (TM) surfaces by performing Density Functional Theory (DFT)-based calculations and Machine Learning (ML) regression models. From 26 monometallic and 400 bimetallic fcc(111) TM surfaces obtained from Catalysis-hub.org, three datasets consisting of fourteen elemental, electronic, and structural properties were generated using DFT calculations, site calculations, and online databases. The number of features was reduced using feature selection and then finely-tuned random forest regression (RFR), gaussian process regression (GPR), and artificial neural network (ANN) algorithms were implemented for adsorption energy prediction. Finally, model-agnostic interpretation methods such as permutation feature importance (PFI) and shapely additive explanations (SHAP) provided rankings of feature contributions and directional trends. For all datasets, RFR and GPR demonstrated the highest prediction accuracies. In addition, interpretation methods demonstrated that the largest contributing features and directional trends in the regression models were consistent with structure-property-performance relationships of TMs like the d-band model, the Friedel model, and higher-fold adsorption sites. Overall, this interpretable ML–DFT approach can be applied to TMs and their derivatives for atomic adsorption energy prediction and model explainability.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"14 4","pages":""},"PeriodicalIF":2.5,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.202400124","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143064234","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Silver-Catalyzed Decarboxylative Coupling of Oxamic Acids with Styrenes to Synthesize E-Cinnamamides: A Distinguish Reaction Pathway.","authors":"Ru-Han A, Yong-Wang Huo, Xiao-Feng Wu","doi":"10.1002/open.202400513","DOIUrl":"https://doi.org/10.1002/open.202400513","url":null,"abstract":"<p><p>A silver-catalyzed decarboxylative coupling of oxamic acids with styrenes has been developed to produce E-cinnamamides. Oxamic acids act as efficient precursors for carbamoy radicals. Based on the mechanistic experiments and intermediate analysis, the proposed mechanism involves radical addition to styrenes, followed by oxidation and solvent participation, ultimately leading to the formation of cinnamamides which is different from the reported cases.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e202400513"},"PeriodicalIF":2.5,"publicationDate":"2025-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143064292","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":"Thermodynamics Properties of Leucine and Isoleucine Peptides in Water","authors":"Samundra Chapagain,&nbsp;Shishir Ojha,&nbsp;Shyam Prakash Khanal,&nbsp;Narayan Prasad Adhikari","doi":"10.1002/open.202400209","DOIUrl":"10.1002/open.202400209","url":null,"abstract":"<p>Thermodynamic properties of amino acids explore the ideas about the energetic contribution in biomolecular interfaces. In our work, we have estimated the solvation free energy of leucine and isoleucine peptides with the variation of chain length or residues of different monomer units (n=1, 2, 4, 8 &amp; 16) using molecular dynamic simulation. We modeled our system using OPLS-AA force field and TIP3P water model at 310 K temperature. Solvation free energy of both leucine and isoleucine peptides increases with increase in chain length, which have been reported by using TI, TI-CUBIC and BAR methods. The increase in solvation free energy with increase in chain length of both peptides is also supported by the increase in hydrogen bond and solvent accessible surface area (SASA) with the number of residues.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"14 4","pages":""},"PeriodicalIF":2.5,"publicationDate":"2025-01-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.202400209","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143051819","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}