Acta Chimica Slovenica最新文献_第9页

Interpreting the Conformational Dynamics Over Interaction of FAM222A Protein with Amyloid-Beta Peptides. 解释FAM222A蛋白与淀粉样肽相互作用的构象动力学。

IF 1.3 4区化学

Acta Chimica Slovenica Pub Date : 2025-11-25 DOI: 10.17344/acsi.2025.9340

Nail Besli, Nilufer Ercin, Miguel Carmena-Bargueño, Horacio Pérez-Sánchez, Ulkan Celik

{"title":"Interpreting the Conformational Dynamics Over Interaction of FAM222A Protein with Amyloid-Beta Peptides.","authors":"Nail Besli, Nilufer Ercin, Miguel Carmena-Bargueño, Horacio Pérez-Sánchez, Ulkan Celik","doi":"10.17344/acsi.2025.9340","DOIUrl":"https://doi.org/10.17344/acsi.2025.9340","url":null,"abstract":"Alzheimer's disease (AD), a neurological disorder with increasing prevalence worldwide, presents a significant challenge to the medical community. The molecular mechanism underpinning its neuropathology is still wholly unexplained. Recent investigations have focused on the role of the protein aggregatin (AP), encoded by FAM222A, in amyloid-beta (Aβ) aggregation via its N-terminal Aβ binding domain. The current study aims to characterize the interaction mechanisms between the AP and Aβ (1-42 and 1-28) peptides using all-atom molecular dynamics (MD) simulations. The objective is to assess whether AP is a stabilizing scaffold in Aβ peptide aggregation, validate docking outcomes from previous studies, and compare the stability and interaction profiles of different Aβ isoforms. Aβ (1-42, 1-28) peptides were converted from the α-helix to the β-sheet form to inquire better-docked formation with the AP. The selected docking poses from our previous study and the four top scoring from HADDOCK were implemented in MD simulations, resulting in relatively stable complexes as indicated by consistent RMSD/RMSF trends without major structural disruptions. However, no binding free energy or interaction network analysis was conducted, and the conclusions are thus limited to structural stability observations. Our calculations hold accurate points for further experimental AD research on designing and developing the relevant protein-peptide interactions.","PeriodicalId":7122,"journal":{"name":"Acta Chimica Slovenica","volume":"72 4","pages":"831-845"},"PeriodicalIF":1.3,"publicationDate":"2025-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145773256","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

New Insights into CAZ-AVI's Pharmacological Mechanisms: Network Pharmacology and Molecular Docking Reveal Molecular Targets in Pneumonia Treatment. CAZ-AVI药理机制新发现：网络药理学与分子对接揭示肺炎治疗的分子靶点

IF 1.3 4区化学

Acta Chimica Slovenica Pub Date : 2025-11-25 DOI: 10.17344/acsi.2025.9492

Kun Zhang, Yu-Qian Cheng, Cun-Jin Wu

{"title":"New Insights into CAZ-AVI's Pharmacological Mechanisms: Network Pharmacology and Molecular Docking Reveal Molecular Targets in Pneumonia Treatment.","authors":"Kun Zhang, Yu-Qian Cheng, Cun-Jin Wu","doi":"10.17344/acsi.2025.9492","DOIUrl":"https://doi.org/10.17344/acsi.2025.9492","url":null,"abstract":"Ceftazidime-Avibactam (CAZ-AVI) has demonstrated good efficacy in treating pneumonia. Currently, research on CAZ-AVI is primarily focused on its direct antibacterial effects, while exploration of its potential host targets remains relatively limited. In light of this, our study innovatively employs a research strategy that integrates network pharmacology and computer-aided drug design to systematically explore the potential host targets of CAZ-AVI. We identified 141 intersecting targets in CAZ-AVI-treated pneumonia, with key targets including Epidermal Growth Factor Receptor (EGFR), Src Proto-Oncogene (SRC), Signal Transducer and Activator of Transcription 3 (STAT3), Heat Shock Protein 90 Alpha Family Class A Member 1 (HSP90AA1), Caspase 3 (CASP3) and Nuclear Factor Kappa B Subunit 1 (NFKB1). By inhibiting or activating these target proteins, CAZ-AVI plays a significant regulatory role in cell proliferation, apoptosis, signal transduction, and immune responses. Our experimental results further confirmed that the compound possesses activities in inhibiting cell proliferation and promoting apoptosis. CAZ-AVI can correct cellular dysfunction and optimize immune responses, thereby providing new strategies and insights for the treatment of pneumonia.","PeriodicalId":7122,"journal":{"name":"Acta Chimica Slovenica","volume":"72 4","pages":"866-876"},"PeriodicalIF":1.3,"publicationDate":"2025-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145773251","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

Cyclopentyl-linked N-Acylthioureas as Promising Urease Inhibitors: Insights from in vitro Bioassay, Structure-activity Relationships and Computational Analysis. 环戊基连接n -酰基硫脲作为有前途的脲酶抑制剂：来自体外生物测定、构效关系和计算分析的见解。

IF 1.3 4区化学

Acta Chimica Slovenica Pub Date : 2025-11-23 DOI: 10.17344/acsi.2025.9469

Khansa Mumtaz, Sumera Zaib, Aamer Saeed, Atteeque Ahmed, Afifa Tur Rehman, Aneeza Asghar, Imtiaz Khan

{"title":"Cyclopentyl-linked N-Acylthioureas as Promising Urease Inhibitors: Insights from in vitro Bioassay, Structure-activity Relationships and Computational Analysis.","authors":"Khansa Mumtaz, Sumera Zaib, Aamer Saeed, Atteeque Ahmed, Afifa Tur Rehman, Aneeza Asghar, Imtiaz Khan","doi":"10.17344/acsi.2025.9469","DOIUrl":"https://doi.org/10.17344/acsi.2025.9469","url":null,"abstract":"Helicobacter pylori is a Gram-negative bacteria responsible for gastrointestinal disorders, including chronic gastritis and potentially life-threatening conditions like gastric cancer. To manage these adverse outcomes, inhibiting the urease enzyme emerges as a promising strategy. A concise set of cyclopentyl-bearing N-acylthioureas 4a-j was synthesized, characterized and assessed for their ability to inhibit urease enzyme. All the tested compounds exhibited urease inhibitory activities, displaying superior enzyme inhibition when compared to the standard, thiourea (IC50 values 23.00 ± 0.03 μM). 4a and 4b exhibited the highest inhibitory efficacy with IC50 values of 2.21 ± 0.62 and 3.92 ± 0.59 μM, respectively. Both compounds demonstrated ≈10- and ≈6-folds superior inhibition than standard inhibitor, respectively. Moreover, molecular docking investigations revealed crucial interactions between potent ligands and active site residues. Molecular dynamics simulations and ADME properties revealed ligand-protein stability and druglikeness behavior of potent leads paving the way for treatment for gastritis.","PeriodicalId":7122,"journal":{"name":"Acta Chimica Slovenica","volume":"72 4","pages":"798-809"},"PeriodicalIF":1.3,"publicationDate":"2025-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145773208","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

Fostering Chemical Literacy through a Non-Formal Forensic Chemistry Module for 13-Year-Old Students. 通过非正式法医化学模块培养13岁学生的化学素养。

IF 1.3 4区化学

Acta Chimica Slovenica Pub Date : 2025-11-23 DOI: 10.17344/acsi.2025.9491

Alenka Dražić, Iztok Devetak

引用次数: 0

Camel Bones as a Source of Fat: Optimization of Extraction Methods and Fatty Acid Composition Analysis. 骆驼骨作为脂肪来源：提取方法优化及脂肪酸组成分析。

IF 1.3 4区化学

Acta Chimica Slovenica Pub Date : 2025-11-23 DOI: 10.17344/acsi.2024.9089

Mohamed Mokadem, Habib Farhat, Khadra Mokadem

引用次数: 0

4-Bromobenzene Sulfonate Derivatives: Synthesis, Characterization, DFT and Molecular Docking Study. 4-溴苯磺酸盐衍生物：合成、表征、DFT及分子对接研究

IF 1.3 4区化学

Acta Chimica Slovenica Pub Date : 2025-11-22 DOI: 10.17344/acsi.2025.9390

Meryem Evecen, Fatih Celik, Yasemin Unver, Halil İbrahim Güler

引用次数: 0

Synthesis, X-ray Crystal Structures and Antibacterial Activity of Copper(II) Complexes Derived from Halo Substituted Hydrazones. 光环取代腙铜（II）配合物的合成、x射线晶体结构及抗菌活性。

IF 1.3 4区化学

Acta Chimica Slovenica Pub Date : 2025-11-21 DOI: 10.17344/acsi.2025.9497

Zhonglu You, Niansui Song, Ziyi Qiao, Shiyu Zhang, Wanlin Wei, Helin Wang, Yuqing Gu

{"title":"Synthesis, X-ray Crystal Structures and Antibacterial Activity of Copper(II) Complexes Derived from Halo Substituted Hydrazones.","authors":"Zhonglu You, Niansui Song, Ziyi Qiao, Shiyu Zhang, Wanlin Wei, Helin Wang, Yuqing Gu","doi":"10.17344/acsi.2025.9497","DOIUrl":"https://doi.org/10.17344/acsi.2025.9497","url":null,"abstract":"Schiff bases bearing halo substituent groups have interesting biological activities. In this work, two new hydrazone type Schiff bases N'-(3,5-dibromo-2-hydroxybenzylidene)-3-methylbenzohydrazide (HL1) and N'-(4-chloro-2-hydroxybenzylidene)-4-fluorobenzohydrazide (HL2), bearing bromo, chloro and fluoro substituent groups were synthesized. The compounds reacts with various copper salts to form three copper(II) complexes with interesting structures. The complexes are [CuBrL1]∙H2O (1∙H2O), [CuClL2]·CH3OH (2·CH3OH) and [Cu2Br2L22(CH3OH)2] (3). The hydrazones and three copper complexes were characterized by physico-chemical methods such as elemental analysis, infrared and electronic spectroscopy. The free hydrazones were also characterized by 1H NMR spectroscopy, and structures of H2L1 and the complexes were further confirmed by single crystal X-ray determination. The hydrazone ligands in the complexes coordinate to Cu ions through phenolate oxygen, imino nitrogen and carbonyl oxygen atoms. The Cu ion in complex 1 is in square planar coordination, in complex 2 is in square pyramidal coordination, and in complex 3 is in octahedral coordination. The complexes show good antibacterial activities on the bacterial strains Bacillus subtilis, Staphylococcus aureus and Escherichia coli, while weak activity on the fungal strain Candida albicans and no activity on Aspergillus niger.","PeriodicalId":7122,"journal":{"name":"Acta Chimica Slovenica","volume":"72 4","pages":"823-830"},"PeriodicalIF":1.3,"publicationDate":"2025-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145773180","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

Kinetic Parameters of Mineral Dissolution and Gibbs Free Energy. 矿物溶解动力学参数与吉布斯自由能。

IF 1.3 4区化学

Acta Chimica Slovenica Pub Date : 2025-11-21 DOI: 10.17344/acsi.2025.9348

Alma Ryskaliyeva, Murat Baltabayev, Yerassyl Mukhamediyar, Aigul Zhubatova, Nurzhamal Khokhanbayeva

引用次数: 0

Synthesis of Novel Hybrid Heterocycles as Potential Nematicidal Agents. 新型杂环杂环潜在杀线虫剂的合成。

IF 1.3 4区化学

Acta Chimica Slovenica Pub Date : 2025-11-21 DOI: 10.17344/acsi.2025.9344

Srinivas Avula, Kalyan Rao Enugala

引用次数: 0

Harnessing Synergy: Investigation of the Antioxidant Interactions between trans-Resveratrol and L-Ascorbic Acid by Spectroscopic and DFT methods. 利用协同作用：用光谱和DFT方法研究反式白藜芦醇和l -抗坏血酸之间的抗氧化相互作用。