Communications Chemistry最新文献_第5页

Author Correction: Structural phase transition in NH₄F under extreme pressure conditions.

IF 5.9 2区化学

Communications Chemistry Pub Date : 2025-02-24 DOI: 10.1038/s42004-025-01457-7

Umbertoluca Ranieri, Christophe Bellin, Lewis J Conway, Richard Gaal, John S Loveday, Andreas Hermann, Abhay Shukla, Livia E Bove

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Nanomolar inhibitor of the galectin-8 N-terminal domain binds via a non-canonical cation-π interaction. galectin-8 N 端结构域的纳摩尔抑制剂通过非典型阳离子-π相互作用结合。

IF 5.9 2区化学

Communications Chemistry Pub Date : 2025-02-24 DOI: 10.1038/s42004-025-01458-6

Edvin Purić, Mujtaba Hassan, Fredrik Sjövall, Tihomir Tomašič, Mojca Pevec, Jurij Lah, Jaume Adrover Forteza, Anders Sundin, Hakon Leffler, Ulf J Nilsson, Derek T Logan, Marko Anderluh

{"title":"Nanomolar inhibitor of the galectin-8 N-terminal domain binds via a non-canonical cation-π interaction.","authors":"Edvin Purić, Mujtaba Hassan, Fredrik Sjövall, Tihomir Tomašič, Mojca Pevec, Jurij Lah, Jaume Adrover Forteza, Anders Sundin, Hakon Leffler, Ulf J Nilsson, Derek T Logan, Marko Anderluh","doi":"10.1038/s42004-025-01458-6","DOIUrl":"10.1038/s42004-025-01458-6","url":null,"abstract":"Galectin-8 is a tandem-repeat galectin consisting of two distinct carbohydrate recognition domains and is a potential drug target. We have developed a library of galectin-8N inhibitors that exhibit high nanomolar Kd values as determined by a competitive fluorescence polarization assay. A detailed thermodynamic analysis of the binding of D-galactosides to galectin-8N by isothermal titration calorimetry reveals important differences in enthalpic and/or entropic contributions to binding. Contrary to expectations, the binding of 2-O-propargyl-D-galactoside was found to strongly increase the binding enthalpy, whereas the binding of 2-O-carboxymethylene-D-galactoside was surprisingly less enthalpy-driven. The results of our work suggest that the ethynyl group can successfully replace the carboxylate group when targeting the water-exposed guanidine moiety of a critical arginine residue. This results in only a minor loss of affinity and an adjusted enthalpic contribution to the overall binding due to non-canonical cation-π interactions, as evidenced by the obtained crystal structure of 2-O-propargyl-D-galactoside in complex with the N-terminal domain of galectin-8. Such an interaction has neither been identified nor discussed to date in a small-molecule ligand-protein complex.","PeriodicalId":10529,"journal":{"name":"Communications Chemistry","volume":"8 1","pages":"59"},"PeriodicalIF":5.9,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11850616/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143491037","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Mechanisms of electrochemical hydrogenation of aromatic compound mixtures over a bimetallic PtRu catalyst.

IF 5.9 2区化学

Communications Chemistry Pub Date : 2025-02-23 DOI: 10.1038/s42004-025-01413-5

Cesar Catizane, Ying Jiang, Joy Sumner

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Women in chemistry: Q&A with Professor Carolina Horta Andrade.

IF 5.9 2区化学

Communications Chemistry Pub Date : 2025-02-22 DOI: 10.1038/s42004-025-01452-y

引用次数: 0

Women in chemistry: Q&A with Dr Laurie Barge.

IF 5.9 2区化学

Communications Chemistry Pub Date : 2025-02-22 DOI: 10.1038/s42004-025-01442-0

引用次数: 0

Rapid peptide synthesis using a methylimidazolium sulfinyl fluoride salt.

IF 5.9 2区化学

Communications Chemistry Pub Date : 2025-02-22 DOI: 10.1038/s42004-025-01456-8

Joey Lai, Carlota Bahri, Mai P Truong, Kathleen T Downey, Glenn M Sammis

{"title":"Rapid peptide synthesis using a methylimidazolium sulfinyl fluoride salt.","authors":"Joey Lai, Carlota Bahri, Mai P Truong, Kathleen T Downey, Glenn M Sammis","doi":"10.1038/s42004-025-01456-8","DOIUrl":"10.1038/s42004-025-01456-8","url":null,"abstract":"Peptide couplings have been a subject of investigation for over a century, with modern research seeking to discover new methodologies that minimize purification steps, minimize reagent expense, and/or decrease reaction times. Of the numerous coupling reagents available, sulfur(IV) fluorides have potential as they can effectively transform carboxylic acids to reactive intermediates, and the sulfite by-products can be removed through aqueous washes. Here we demonstrate the formation and capture of key acyl fluorosulfite intermediates for peptide couplings in 15 min total, without epimerization or column chromatography for purification. Dipeptides were obtained in 40-94% yields. This approach was expanded to longer chains through iterative couplings, with oligopeptides obtained in 24-57% yields, each within 2 days. Mechanistic studies indicate the reaction does not proceed through acyl fluoride intermediates, and instead involves nucleophilic catalysis. The mild conditions are tolerant of a wide range of protecting groups of canonical and non-canonical amino acids.","PeriodicalId":10529,"journal":{"name":"Communications Chemistry","volume":"8 1","pages":"53"},"PeriodicalIF":5.9,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11846836/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143476360","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Catalytic dwell oscillations complete the F₁-ATPase mechanism.

IF 5.9 2区化学

Communications Chemistry Pub Date : 2025-02-21 DOI: 10.1038/s42004-025-01443-z

Zain A Bukhari, Wayne D Frasch

{"title":"Catalytic dwell oscillations complete the F1-ATPase mechanism.","authors":"Zain A Bukhari, Wayne D Frasch","doi":"10.1038/s42004-025-01443-z","DOIUrl":"10.1038/s42004-025-01443-z","url":null,"abstract":"The F1-ATPase molecular motor rotates subunit-γ in 120° power strokes within its ring of three catalytic sites separated by catalytic dwells for ATP hydrolysis and Pi release. By monitoring rotary position of subunit-γ in E. coli F1 every 5 μs, we resolved Stage-1 catalytic dwell oscillations that extend from -13° to 13° centered at 0° consistent with F1 structures containing transition state inhibitors, which decay by a first order process consistent with ATP hydrolysis. During Stage-2, 80% of the oscillations extend from 3° and 25° centered at 14°, while 20% are centered at 33° and can extend to 27°-44° comparable to the ATP binding position. Remarkably, in Stage-3 subunit-γ returns to 0° to end the catalytic dwell, which keeps the start of power strokes in phase for consecutive rotational events. These newly observed states fit with F1 structures that were inconsistent with the canonical mechanism, and indicate that catalytic dwell oscillations must persist until the correct occupancy of substrates and products occurs at all three catalytic sites. When that condition is met, F1 can proceed to the next power stroke. Understanding the basis of these catalytic dwell oscillations completes the F1-ATPase rotary mechanism.","PeriodicalId":10529,"journal":{"name":"Communications Chemistry","volume":"8 1","pages":"52"},"PeriodicalIF":5.9,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11845608/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143472386","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

TransPeakNet for solvent-aware 2D NMR prediction via multi-task pre-training and unsupervised learning.

IF 5.9 2区化学

Communications Chemistry Pub Date : 2025-02-20 DOI: 10.1038/s42004-025-01455-9

Yunrui Li, Hao Xu, Ambrish Kumar, Duo-Sheng Wang, Christian Heiss, Parastoo Azadi, Pengyu Hong

{"title":"TransPeakNet for solvent-aware 2D NMR prediction via multi-task pre-training and unsupervised learning.","authors":"Yunrui Li, Hao Xu, Ambrish Kumar, Duo-Sheng Wang, Christian Heiss, Parastoo Azadi, Pengyu Hong","doi":"10.1038/s42004-025-01455-9","DOIUrl":"10.1038/s42004-025-01455-9","url":null,"abstract":"Nuclear Magnetic Resonance (NMR) spectroscopy is essential for revealing molecular structure, electronic environment, and dynamics. Accurate NMR shift prediction allows researchers to validate structures by comparing predicted and observed shifts. While Machine Learning (ML) has improved one-dimensional (1D) NMR shift prediction, predicting 2D NMR remains challenging due to limited annotated data. To address this, we introduce an unsupervised training framework for predicting cross-peaks in 2D NMR, specifically Heteronuclear Single Quantum Coherence (HSQC). Our approach pretrains an ML model on an annotated 1D dataset of 1H and 13C shifts, then finetunes it in an unsupervised manner using unlabeled HSQC data, which simultaneously generates cross-peak annotations. Our model also adjusts for solvent effects. Evaluation on 479 expert-annotated HSQC spectra demonstrates our model's superiority over traditional methods (ChemDraw and Mestrenova), achieving Mean Absolute Errors (MAEs) of 2.05 ppm and 0.165 ppm for 13C shifts and 1H shifts respectively. Our algorithmic annotations show a 95.21% concordance with experts' assignments, underscoring the approach's potential for structural elucidation in fields like organic chemistry, pharmaceuticals, and natural products.","PeriodicalId":10529,"journal":{"name":"Communications Chemistry","volume":"8 1","pages":"51"},"PeriodicalIF":5.9,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11842623/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143467065","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Glucose-derived receptors for photo-controlled binding of amino acid esters in water.

IF 5.9 2区化学

Communications Chemistry Pub Date : 2025-02-19 DOI: 10.1038/s42004-025-01445-x

Mario M Most, Linus B Boll, Peter Gödtel, Zbigniew L Pianowski, Bartosz Lewandowski

引用次数: 0

Chemical reactivity of RNA and its modifications with hydrazine.

IF 5.9 2区化学

Communications Chemistry Pub Date : 2025-02-14 DOI: 10.1038/s42004-025-01444-y

Nur Yeşiltaç-Tosun, Yuyang Qi, Chengkang Li, Helena Stafflinger, Katja Hollnagel, Leona Rusling, Jens Wöhnert, Steffen Kaiser, Stefanie Kaiser

{"title":"Chemical reactivity of RNA and its modifications with hydrazine.","authors":"Nur Yeşiltaç-Tosun, Yuyang Qi, Chengkang Li, Helena Stafflinger, Katja Hollnagel, Leona Rusling, Jens Wöhnert, Steffen Kaiser, Stefanie Kaiser","doi":"10.1038/s42004-025-01444-y","DOIUrl":"10.1038/s42004-025-01444-y","url":null,"abstract":"RNA modifications are essential for the regulation of cellular processes and have a key role in diseases such as cancer and neurological disorders. A major challenge in the analysis of RNA modification is the differentiation between isomers, including methylated nucleosides as well as uridine and pseudouridine. A solution is their differential chemical reactivity which enables isomer discrimination by mass spectrometry (MS) or sequencing. In this study, we systematically determine the chemical reactivity of hydrazine with RNA and its native modifications in an aniline-free environment. We optimize the conditions to achieve nearly full conversion of all uridines while avoiding RNA cleavage. We apply the conditions to native tRNAPhe which allows discrimination of pseudouridine and uridine by MALDI-MS. Furthermore, we determine the identity of the reaction product of hydrazine with various modified nucleosides using high resolution mass spectrometry and quantify the reaction yield in native tRNA from E. coli and human cells under various hydrazine conditions. Most modified nucleosides react quantitatively at lower hydrazine concentration while uridines do not decompose under these conditions. Thus, this study paves the way to exploit aniline-free hydrazine reactions in the detection of RNA modifications through MS and potentially even long-read RNA sequencing.","PeriodicalId":10529,"journal":{"name":"Communications Chemistry","volume":"8 1","pages":"48"},"PeriodicalIF":5.9,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11829040/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143425062","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0