ChemistryOpen最新文献_第3页

Discovery of Potential GPRC5D Inhibitors through Virtual Screening and Molecular Dynamics Simulations. 通过虚拟筛选和分子动力学模拟发现潜在的GPRC5D抑制剂。

IF 3.1 4区化学

ChemistryOpen Pub Date : 2025-09-07 DOI: 10.1002/open.202500360

Xi Chen, Xinle Yang, Roufen Chen, Lei Xu, Xiaowu Dong, Zhen Cai

{"title":"Discovery of Potential GPRC5D Inhibitors through Virtual Screening and Molecular Dynamics Simulations.","authors":"Xi Chen, Xinle Yang, Roufen Chen, Lei Xu, Xiaowu Dong, Zhen Cai","doi":"10.1002/open.202500360","DOIUrl":"https://doi.org/10.1002/open.202500360","url":null,"abstract":"G protein-coupled receptor family C, group 5, member D (GPRC5D), a member of the G protein-coupled receptor (GPCR) family, has recently emerged as a promising target for immunotherapy in hematologic malignancies, particularly multiple myeloma. However, no systematic virtual screening studies have been conducted to identify small-molecule inhibitors targeting GPRC5D. To address this gap, a multistep computational screening strategy is developed that integrates Protein-Ligand Affinity prediction NETwork (PLANET), a GPU-accelerated version of AutoDock Vina (Vina-GPU), molecular mechanics/generalized born surface area (MM/GBSA), and an online tool for Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) property prediction (admetSAR 3.0), complemented by molecular dynamics (MD) simulations and absolute binding free energy (ABFE). From an initial library of 8,617 compounds, four candidates (compounds 1, 2, 7, and 8) are prioritized. Among them, compound 2 shows relatively strong binding affinity (MM/GBSA ΔG = -79.8 kcal mol-1, ABFE = -9.0 kcal mol-1) and high drug-likeness (quantitative estimate of drug-likeness = 0.670). MD simulations confirm its stable salt bridge interactions with key residues ASP238 and ASP239. This study proposes a systematic virtual screening workflow to facilitate the discovery of GPRC5D-targeted therapeutics.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e202500360"},"PeriodicalIF":3.1,"publicationDate":"2025-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145013963","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

Front Cover: Aqueous Binders for Electrochemically Stable VOPO4 2H2O Anodes for Li-Ion Storage (ChemistryOpen 9/2025) 封面：用于锂离子存储的电化学稳定的VOPO4 2H2O阳极的水性粘合剂（chemyopen 9/2025）

IF 3.1 4区化学

ChemistryOpen Pub Date : 2025-09-04 DOI: 10.1002/open.70046

Alexander Beutl, Andrea Paolella, Yuri Surace, Qixiang Jiang, Marcus Jahn, Artur Tron

引用次数: 0

Multidirectional in silico and in vitro Research for the Pharmaceutical Potential of Fibigia Clypeata (L.) Medik: Phytochemical, Antimicrobial, and Antimyeloma Properties. 多方向硅片和体外研究芦苇的药用潜力媒介：植物化学、抗菌和抗骨髓瘤特性。

IF 3.1 4区化学

ChemistryOpen Pub Date : 2025-09-04 DOI: 10.1002/open.202500036

Tuba Unver, Ugur Uzuner, Dilara Akcora-Yildiz, Ismet Gurhan, Caglar Arkan, Zeynep Ozdemir

{"title":"Multidirectional in silico and in vitro Research for the Pharmaceutical Potential of Fibigia Clypeata (L.) Medik: Phytochemical, Antimicrobial, and Antimyeloma Properties.","authors":"Tuba Unver, Ugur Uzuner, Dilara Akcora-Yildiz, Ismet Gurhan, Caglar Arkan, Zeynep Ozdemir","doi":"10.1002/open.202500036","DOIUrl":"https://doi.org/10.1002/open.202500036","url":null,"abstract":"Fibigia clypeata (L.) Medik, a member of the Brassicaceae, has been the subject of limited research on its pharmaceutical and medicinal properties. This study aims to evaluate the phytochemical, antimicrobial, and antimyeloma properties of F. clypeata extracts and detail these results in silico analyses. The minimum inhibitory concentration (MIC) of F. clypeata extracts was determined using dilution methods, and antimyeloma activity was determined using an MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl-2H-tetrazolium bromide) assay. The findings were evaluated by in silico analyses and correlated with the results of liquid chromatography-high-resolution mass spectrometry. The inhibitory effect of the water extract (MIC is 15 mg mL-1 against bacterial strains; MICs are between 7.5 and 3.75 mg mL-1 against Candida strains) was determined to be more potent than methanol extract (MIC is 60 mg mL-1 against bacterial strains; MICs are between 30 mg/mL and 7.50 mg mL-1 against Candida strains). Molecular docking findings revealed that cyanidin 3-rutinoside chloride showed the highest binding affinity to Staphylococcus aureus MurB, Candida parapsilosis, and Candida albicans dihydrofolate reductases and the antitumor target human epidermal growth factor receptor protein. Based on MTT results, F. clypeata extracts significantly decreased cell viability dose-dependently in three human MM and noncancerous MCF10A cell lines. F. clypeata harbor valuable antimicrobial and moderately anticancerogenic compounds.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e202500036"},"PeriodicalIF":3.1,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144991588","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

Drug Repurposing Investigation for Combating Ebola Virus Disease: Database Mining, Docking Calculations, Molecular Dynamics, and Density Functional Theory Study. 对抗埃博拉病毒疾病的药物再利用研究：数据库挖掘、对接计算、分子动力学和密度泛函理论研究。

IF 3.1 4区化学

ChemistryOpen Pub Date : 2025-09-02 DOI: 10.1002/open.202500348

Alaa H M Abdelrahman, Gamal A H Mekhemer, Peter A Sidhom, Mohamed A El-Tayeb, Shahzeb Khan, Mahmoud A A Ibrahim

{"title":"Drug Repurposing Investigation for Combating Ebola Virus Disease: Database Mining, Docking Calculations, Molecular Dynamics, and Density Functional Theory Study.","authors":"Alaa H M Abdelrahman, Gamal A H Mekhemer, Peter A Sidhom, Mohamed A El-Tayeb, Shahzeb Khan, Mahmoud A A Ibrahim","doi":"10.1002/open.202500348","DOIUrl":"https://doi.org/10.1002/open.202500348","url":null,"abstract":"Ebola virus (EBOV), one of the deadliest diseases, is responsible for infecting individuals with hemorrhagic fever syndrome, which remains an ongoing worldwide health concern. The extremely deadly nature and virulence of EBOV illness illuminate the imperative need to evolve effective curative agents. Viral protien (VP35) acts as an Achilles heel for EBOV reproduction and also interacts with numerous human proteins, which leads to impairing the immune system. Herein, the DrugBank database, containing >14000 investigational and approved drugs, is mined to hunt prospective inhibitors toward VP35 utilizing various computational approaches. Docking technique performance is initially validated to predict the VP35-inhibitor binding pose upon the accessible experimental data. Molecular dynamics simulations (MDS) are then conducted in triplicate on the top potent drug candidates, followed by binding energy (ΔGbinding) estimations using molecular mechanics/generalized Born surface area (MM/GBSA) approach. Upon MM/GBSA//250 ns MDS, DB14875 and DB07800 revealed better binding energy against VP35 than 1D9, reference inhibitor, with ΔGbinding values of -36.6, -35.6, and -29.3 kcal mol-1, respectively. Post-MD analyses demonstrate great stability for the identified drug candidates complexed with VP35 over 250 ns MDS. Ultimately, the density functional theory computations are executed, and their outcomes elucidate favorable molecular reactivity of the identified drug candidates. Conclusively, these findings suggest promising inhibitors for VP35, warranting further experimental assays.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e202500348"},"PeriodicalIF":3.1,"publicationDate":"2025-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144944876","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

Performance Study of Nickel Oxide Graphite Felts as Electrode Materials for Ferrochromium Flow Batteries. 氧化镍石墨毡作为铁铬液流电池电极材料的性能研究。

IF 3.1 4区化学

ChemistryOpen Pub Date : 2025-09-02 DOI: 10.1002/open.202500405

Jia-Ning Xie, Xu Dai, Meng-Yao Liu, Xuan-Sen Li, Rui-Xian Feng, Hai-Lin Ren, Hao-Wen Wang, Xiao-Min Wang

{"title":"Performance Study of Nickel Oxide Graphite Felts as Electrode Materials for Ferrochromium Flow Batteries.","authors":"Jia-Ning Xie, Xu Dai, Meng-Yao Liu, Xuan-Sen Li, Rui-Xian Feng, Hai-Lin Ren, Hao-Wen Wang, Xiao-Min Wang","doi":"10.1002/open.202500405","DOIUrl":"https://doi.org/10.1002/open.202500405","url":null,"abstract":"Herein, the performance of nickel-oxide-modified graphite felts as electrode materials for Fe/Cr liquid flow batteries is investigated by combining density functional theory and experiments. The results show that the adsorption of NiO on Fe/Cr ions is more stable than that on graphite felt, and more electrochemically active sites are provided. The charge transfer after adsorption is larger, which is more conducive to the redox reaction during the charging and discharging processes. Finally, the experimental results further prove that the first discharge capacity of the nickel oxide-modified graphite felt reaches 22.0 Ah L <math> <semantics> <mrow><msup><mo></mo> <mn>-1</mn></msup> </mrow> <annotation>$^{-1}$</annotation></semantics> </math> , which is much higher than that of the unmodified graphite felt (12.4 Ah L <math> <semantics> <mrow><msup><mrow></mrow> <mrow><mi></mi> <mo>-</mo> <mn>1</mn></mrow> </msup> </mrow> <annotation>$^{-1}$</annotation></semantics> </math> ). In addition, its energy efficiency could reach up to 59.5%, which is 27.3% higher than that of the original electrode.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e202500405"},"PeriodicalIF":3.1,"publicationDate":"2025-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144944869","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

Exotic Molecules and Clusters 外来分子和团簇

IF 3.1 4区化学

ChemistryOpen Pub Date : 2025-08-28 DOI: 10.1002/open.202400343

Ambrish Kumar Srivastava, Pratim Kumar Chattaraj

引用次数: 0

Insights on Regioselective Synthesis of Fused Thiazoles: Density Functional Theory Calculations, Local Reactivity Indices, and Molecular Electrostatic Potential Analysis. 对融合噻唑的区域选择性合成的见解：密度泛函理论计算，局部反应性指数和分子静电势分析。

IF 3.1 4区化学

ChemistryOpen Pub Date : 2025-08-28 DOI: 10.1002/open.202500393

Ghaferah H Al-Hazmi, Jehan Y Al-Humaidi, Sayed M Riyadh, Mohamed S M Ahmed, Magdi E A Zaki, Awatif H Alruwaili, Khaled A Alanazi, Rajeh H Almutairi, Sobhi M Gomha

{"title":"Insights on Regioselective Synthesis of Fused Thiazoles: Density Functional Theory Calculations, Local Reactivity Indices, and Molecular Electrostatic Potential Analysis.","authors":"Ghaferah H Al-Hazmi, Jehan Y Al-Humaidi, Sayed M Riyadh, Mohamed S M Ahmed, Magdi E A Zaki, Awatif H Alruwaili, Khaled A Alanazi, Rajeh H Almutairi, Sobhi M Gomha","doi":"10.1002/open.202500393","DOIUrl":"https://doi.org/10.1002/open.202500393","url":null,"abstract":"A regioselective protocol is developed and validated for the synthesis of pyrazolo[3,4-d]thiazoles and polycyclic-fused thiazoles through the reactions of 2-[((E)-benzylidene)hydrazono]-5-[(Z)-4-methoxybenzylidene]thiazolidin-4-one with hydrazine derivatives or heterocyclic amines, respectively. The products are confirmed by spectral and elemental analyses. Density functional theory studies, including frontier molecular orbital analysis, local reactivity indices, and molecular electrostatic potential mapping, explain the observed regioselectivity and support a proposed reaction mechanism. Molecular docking shows that several derivatives (e.g., 6c, 6d) have strong binding to S. aureus, E. coli, and topoisomerase IIα, with energies comparable to standard drugs. Absorption, distribution, metabolism, excretion, and toxicity predictions indicate good oral bioavailability, low blood-brain barrier permeability, and acceptable safety, suggesting these compounds as promising antibacterial and anticancer candidates.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e202500393"},"PeriodicalIF":3.1,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144944802","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

Structure-Guided Identification and Evaluation of Epalrestat and Ranirestat-Like Compounds Against Aldose Reductase: Therapeutic Management of Diabetic Neuropathy. 依帕司他和雷尼司他样化合物抗醛糖还原酶的结构导向鉴定和评价：糖尿病神经病变的治疗管理。

IF 3.1 4区化学

ChemistryOpen Pub Date : 2025-08-22 DOI: 10.1002/open.202500110

Mohd Shahnawaz Khan, Dharmendra Kumar Yadav, Moyad Shahwan, Anas Shamsi

{"title":"Structure-Guided Identification and Evaluation of Epalrestat and Ranirestat-Like Compounds Against Aldose Reductase: Therapeutic Management of Diabetic Neuropathy.","authors":"Mohd Shahnawaz Khan, Dharmendra Kumar Yadav, Moyad Shahwan, Anas Shamsi","doi":"10.1002/open.202500110","DOIUrl":"https://doi.org/10.1002/open.202500110","url":null,"abstract":"Aldose reductase (ALDR) is a critical protein involved in the pathogenesis of diabetic complications such as retinopathy, neuropathy, and nephropathy. Due to the activation of inflammatory and cytotoxic pathways under hyperglycemic conditions, ALDR has become an important target for therapeutic development. Currently, available drugs such as epalrestat and ranirestat are suboptimal due to factors such as toxicity and low solubility. In this study, a structure-based approach was used to screen the PubChem database to identify novel ALDR inhibitors with a Tanimoto coefficient greater than 0.8 with the structural frameworks of epalrestat and ranirestat. A systematic virtual screening, including molecular docking, drug-likeness assessment, and molecular dynamics (MD) simulations, revealed two promising candidates, PubChem CIDs: 45110135 and 58643777. These compounds showed higher binding and selectivity toward ALDR than epalrestat and ranirestat in docking studies. MD simulations supported the stability and preferred dynamics of their interactions with ALDR. These findings suggest that compounds CID:45110135 (N-[3-fluoro-4-(4-fluoro-1,3-dioxoisoindol-2-yl)phenyl]pyridine-2-carboxamide) and CID:58643777 ([(5Z)-4-oxo-2-sulfanylidene-5-[[3-[3-(trifluoromethyl)phenyl]phenyl]methylidene]-1,3-thiazolidin-3-yl]propanoic acid) might have the potential to be lead compounds for the development of new drugs for diabetic neuropathy after required validation.","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e202500110"},"PeriodicalIF":3.1,"publicationDate":"2025-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144944788","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

Front Cover: Hybrid Perovskite Solar Cells: A Disruptive Technology for Hydrogen Production through Photocatalytic Water Splitting (ChemistryOpen 8/2025) 封面：混合钙钛矿太阳能电池：通过光催化水分解生产氢的颠覆性技术（chemyopen 8/2025）

IF 3.1 4区化学

ChemistryOpen Pub Date : 2025-08-21 DOI: 10.1002/open.70021

S. Akin Olaleru, Nithyadharseni Palaniyandy, Bhekie B. Mamba, Bonex W. Mwakikunga

引用次数: 0

N-Geranylated Amino Acid Surfactants with Low Critical Micelle Concentrations from Abundant, Naturally Derived Starting Materials. 具有低临界胶束浓度的n -香叶酰化氨基酸表面活性剂，来源于丰富的天然原料。

IF 3.1 4区化学

ChemistryOpen Pub Date : 2025-08-21 DOI: 10.1002/open.202500421

Brett L Pollard, Yumeng Liu, Michael G Gardiner, Luke A Connal

引用次数: 0