Bulletin of the Korean Chemical Society最新文献_第8页

Gold nanoshells with varying morphologies through templated surfactant-assisted seed-growth method 通过模板表面活性剂辅助种子生长法获得形态各异的金纳米壳

IF 1.7 4区化学

Bulletin of the Korean Chemical Society Pub Date : 2024-04-30 DOI: 10.1002/bkcs.12845

Sunghee Lee, Soyun Lee, Soojin Hwang, So-Jung Park

引用次数: 0

Computational basis of TEAD-3 protein noncovalent inhibition: 3D-QSAR modeling and molecular dynamics simulation TEAD-3 蛋白非共价抑制的计算基础：3D-QSAR 建模和分子动力学模拟

IF 1.7 4区化学

Bulletin of the Korean Chemical Society Pub Date : 2024-04-17 DOI: 10.1002/bkcs.12843

Bita Kaviani, Marzieh Ghani Dehkordi, Hamed Haghshenas

{"title":"Computational basis of TEAD-3 protein noncovalent inhibition: 3D-QSAR modeling and molecular dynamics simulation","authors":"Bita Kaviani, Marzieh Ghani Dehkordi, Hamed Haghshenas","doi":"10.1002/bkcs.12843","DOIUrl":"10.1002/bkcs.12843","url":null,"abstract":"The tumor-suppressing phosphorylation cascade is primarily regulated by transcriptional enhanced associate domain (TEAD) transcription factors, and the overexpression of these factors is associated with tumorigenesis and cancer progression. The central pocket of TEAD protein can be targeted by noncovalent inhibitors, and therefore, investigating the interaction patterns for TEAD and its available inhibitors seems essential. In this regard, molecular dynamics simulations were conducted to identify the most potent TEAD3 noncovalent inhibitors and to study TEAD3–inhibitor interaction patterns. We developed a 3D-quantitative structure–activity relationship model to investigate the structure–activity correlation for the available TEAD3 inhibitors. Our results indicated the role of Tyr230, Val317, Thr333, Met367, Cys368, Met371, Phe394, Ile396, Gln398, and Phe416 residues in TEAD3–inhibitor interactions. Dihydropyrazolo pyrimidines and compound 2 were identified as the most potent TEAD3 noncovalent inhibitors. The Comparative Molecular Field Analysis model analysis identified the hydrophobic-favored regions around the pyrazolo[1,5-a]pyrimidin-7(4H)-one ring and the unfavored steric regions around cyclohexane and phenyl groups of dihydropyrazolo pyrimidines.","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"45 6","pages":"535-550"},"PeriodicalIF":1.7,"publicationDate":"2024-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140690420","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}

引用次数: 0

Cover Picture: Metal-Organic Frameworks as a Fluorescent Probe for Detection of Pathogenic Biomarkers in Human Urine (BKCS 4/2024) Seyeon Jeong, Hoi Ri Moon 封面图片：金属有机框架作为荧光探针检测人类尿液中的致病性生物标记物（BKCS 4/2024 Seyeon Jeong, Hoi Ri Moon

IF 1.7 4区化学

Bulletin of the Korean Chemical Society Pub Date : 2024-04-15 DOI: 10.1002/bkcs.12732

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Atomically precise metal nanoclusters for energy conversion 用于能量转换的原子级精密金属纳米团簇

IF 1.7 4区化学

Bulletin of the Korean Chemical Society Pub Date : 2024-04-06 DOI: 10.1002/bkcs.12842

Hoeun Seong, Dongil Lee

引用次数: 0

Spectroelectrochemical determination of the conduction band level of mesoporous titanium dioxide semiconductor in diverse reaction media 在不同反应介质中测定介孔二氧化钛半导体导带电平的光谱电化学方法

IF 1.7 4区化学

Bulletin of the Korean Chemical Society Pub Date : 2024-04-04 DOI: 10.1002/bkcs.12839

Sunghan Choi, Chongoh Kim, Daehan Lee, Seungmin Jeon, Ho-Jin Son

{"title":"Spectroelectrochemical determination of the conduction band level of mesoporous titanium dioxide semiconductor in diverse reaction media","authors":"Sunghan Choi, Chongoh Kim, Daehan Lee, Seungmin Jeon, Ho-Jin Son","doi":"10.1002/bkcs.12839","DOIUrl":"10.1002/bkcs.12839","url":null,"abstract":"The conduction band edge (ECB) energy levels of a mesoporous TiO2 film were investigated in aprotic dimethylformamide (DMF) and aqueous media to explore the influence of various proton additives and electron donors. Spectroelectrolysis (SE) technique was employed to measure the ECB in non-aqueous solvents, revealing a significantly negative ECB in dry non-aqueous solvents compared to values obtained in aqueous solvents. In non-aqueous DMF, the ECB of TiO2 was found to be highly dependent on the proton-donating additive due to the establishment of a proton adsorption–desorption equilibrium, reaching –(1.42–1.94) V versus SCE. The introduction of a well-known electron donor, 1,3-dimethyl-2-phenyl-1,3-dihydrobenzimidazole (BIH) led to a slight positive shift in the TiO2 ECB, indicating that the electron donor contributes to the to the CB energetics of the mesoporous TiO2 films. Under aqueous conditions and in the presence of various electron donors (TEA, TEOA, ascorbic acid, EDTA•2Na, and sodium ascorbate), the proton-donating/accepting capacity of the additive significantly influenced the pH of the aqueous solvent, causing changes in the TiO2 ECB across the electrolyte solution. This study emphasizes the crucial role of proton additives and electron donors in influencing the CB energetics of mesoporous TiO2 electrodes and aims to determine the extent to which the ECB of TiO2 can shift as a result of the adsorption and intercalation of protons on its surface. The findings obtained herein contribute to the understanding of the energy efficiency of TiO2-mediated photocatalytic systems in various solvent environments.","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"45 5","pages":"412-419"},"PeriodicalIF":1.7,"publicationDate":"2024-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/bkcs.12839","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140588676","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}

引用次数: 0

Biomolecular phase separation through theoretical and computational microscope 通过理论和计算显微镜实现生物分子相分离

IF 1.7 4区化学

Bulletin of the Korean Chemical Society Pub Date : 2024-04-02 DOI: 10.1002/bkcs.12840

Rajeev Kumar, Da-Hyun Koo, Yu-Gon Eom, Jeong-Mo Choi

{"title":"Biomolecular phase separation through theoretical and computational microscope","authors":"Rajeev Kumar, Da-Hyun Koo, Yu-Gon Eom, Jeong-Mo Choi","doi":"10.1002/bkcs.12840","DOIUrl":"10.1002/bkcs.12840","url":null,"abstract":"Biomolecular phase separation is a vital mechanism for orchestrating biomolecules within living cells. This crucial role has spurred an intense pursuit to comprehend the molecular underpinnings governing and regulating these processes. Computational methodologies offer a unique perspective, augmenting experimental techniques by providing detailed information that cannot be obtained otherwise. In this review, we briefly overview the theoretical and computational approaches to investigate biomolecular phase separation. As a short primer, we explain the factors driving and affecting phase separation of biomolecules, and then we delve into analytical and simulation methods used to study phase separation. We explain how analytical methods like the Flory–Huggins theory, random phase approximation, and graph-based methods have been used to study phase behaviors of various proteins. We also discuss principles and applications of all-atom simulations, coarse-grained simulations, and field-theoretical approaches. Additionally, we explore the recent advances in machine learning approach to predict phase separation of biomolecules.","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"45 5","pages":"420-434"},"PeriodicalIF":1.7,"publicationDate":"2024-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/bkcs.12840","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140588730","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}

引用次数: 0

Cover Picture: Transition Metal Dichalcogenide Quantum Dots: Synthesis, Properties, and Applications for Electrochemistry, Energy Storage, and Solar Cells (BKCS 3/2024) Hoon Ju Lee, Weiguang Yang, Hyeon Suk Shin 封面图片：过渡金属二卤化物量子点：合成、性质以及在电化学、能量存储和太阳能电池中的应用》（BKCS 3/2024) Hoon Ju Lee, Weiguang Yang, Hyeon Suk Shin

IF 1.7 4区化学

Bulletin of the Korean Chemical Society Pub Date : 2024-03-22 DOI: 10.1002/bkcs.12729

引用次数: 0

Systematic derivatives of 1-(dicyanomethylene)indan and their photophysical properties as potential viscosity sensors 1-（二氰基亚甲基）茚的系统衍生物及其作为潜在粘度传感器的光物理性质

IF 1.7 4区化学

Bulletin of the Korean Chemical Society Pub Date : 2024-03-20 DOI: 10.1002/bkcs.12838

Tae-Ho Roh, Min-Sung Ko, Pradeep P. Desale, Dong-Gyu Cho

引用次数: 0

Theoretical analysis on the formation and nitric oxide release of N-heterocyclic carbene nitric oxide radicals 关于 N-杂环碳一氧化氮自由基的形成和一氧化氮释放的理论分析

IF 1.7 4区化学

Bulletin of the Korean Chemical Society Pub Date : 2024-03-18 DOI: 10.1002/bkcs.12837

Junbeom Park, Hayoung Song, Yong Ho Lee, Eunsung Lee

{"title":"Theoretical analysis on the formation and nitric oxide release of N-heterocyclic carbene nitric oxide radicals","authors":"Junbeom Park, Hayoung Song, Yong Ho Lee, Eunsung Lee","doi":"10.1002/bkcs.12837","DOIUrl":"10.1002/bkcs.12837","url":null,"abstract":"The theoretical study on the fixation and release of nitric oxide (NO) by N-heterocyclic carbenes (NHCs) is explored by utilizing a multivariate linear regression approach. We utilized data-driven tools to establish correlations between molecular descriptors of NHC and reaction outputs of the formation and NO release of NHC nitric oxide radicals (NHCNOs). A key electronic parameter, the singlet-triplet energy gap (ΔEST), plays a pivotal role in the thermodynamics of NHCNO formation (ΔGf) and NO release (ΔGr). The activation energy models highlight HOMO energy level (EHOMO), C–N bond length (dC–N), and NBO charge on N atom (qNBON) as crucial factors for the formation of NHCNO (ΔG‡f), while the activation energy for the NO release (ΔG‡r) significantly correlates with free energy difference (ΔGr), resulting a strong ΔEST dependency. This study provides valuable insights into the thermodynamics and kinetics of NHCNO processes, offering predictive capabilities to design NHCs tailored for NO release.","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"45 5","pages":"404-411"},"PeriodicalIF":1.7,"publicationDate":"2024-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140147976","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}

引用次数: 0

Solid-phase synthetic method for N-alkyl-7-alkylamino-2-aryloxazolo[5,4-d]pyrimidine-5-carboxamide derivatives N-烷基-7-烷基氨基-2-芳基恶唑并[5,4-d]嘧啶-5-甲酰胺衍生物的固相合成方法

IF 1.7 4区化学

Bulletin of the Korean Chemical Society Pub Date : 2024-03-11 DOI: 10.1002/bkcs.12834

Min Ju Cho, Hye Won Yang, Moon-Kook Jeon

{"title":"Solid-phase synthetic method for N-alkyl-7-alkylamino-2-aryloxazolo[5,4-d]pyrimidine-5-carboxamide derivatives","authors":"Min Ju Cho, Hye Won Yang, Moon-Kook Jeon","doi":"10.1002/bkcs.12834","DOIUrl":"10.1002/bkcs.12834","url":null,"abstract":"Oxazolo[5,4-d]pyrimidine derivatives have been reported to exhibit interesting biological activities. Herein, we described a solid-phase synthetic method to produce N-alkyl-7-alkylamino-2-aryloxazolo[5,4-d]pyrimidine-5-carboxamide derivatives. The strategy consists of loading the template compounds (i.e., 2-aryl-6,7-dihydrooxazolo[5,4-d]pyrimidin-7-one-5-carboxylic acids) onto aminated acid-sensitive methoxybenzaldehyde (AMEBA) resins, the subsequent benzotriazol-1-yloxytris(dimethylamino)phosphonium hexafluorophosphate (BOP)-mediated direct amination with primary/secondary amines, and the final cleavage from the solid support to afford the target compounds. The template 2-aryl-6,7-dihydrooxazolo[5,4-d]pyrimidin-7-one-5-carboxylic acids were prepared using a five-step solution-phase synthetic route from ethyl 2-cyano-2-(hydroxyimino)acetate. BOP-mediated direct amination conditions were optimized by a solution-phase model study. The solid-phase synthetic method provided the 17 target compounds in 16%–92% five-step overall isolated yields from the Merrified resin for selected template compounds and primary/secondary amines.","PeriodicalId":54252,"journal":{"name":"Bulletin of the Korean Chemical Society","volume":"45 5","pages":"460-471"},"PeriodicalIF":1.7,"publicationDate":"2024-03-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/bkcs.12834","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140115094","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}

引用次数: 0