Russian Journal of Physical Chemistry A最新文献

Network Pharmacology and Molecular Simulation Reveal Lactandrate Targeting PARP1 in Colorectal Cancer 网络药理学和分子模拟揭示结直肠癌中靶向PARP1的Lactandrate

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2026-10-05 DOI: 10.1134/S0036024426701797

Hung Duc Nguyen

{"title":"Network Pharmacology and Molecular Simulation Reveal Lactandrate Targeting PARP1 in Colorectal Cancer","authors":"Hung Duc Nguyen","doi":"10.1134/S0036024426701797","DOIUrl":"10.1134/S0036024426701797","url":null,"abstract":"Colorectal cancer remains a major cause of cancer mortality and the discovery of selective anticancer agents is still urgently needed. This study investigated Lactandrate as a potential anti-colorectal cancer compound by integrating network pharmacology, molecular modeling, and in silico ADMET profiling. Putative targets of Lactandrate were predicted using SwissTargetPrediction and intersected with colorectal cancer-related genes collected from GeneCards and Open Targets, yielding 104 common targets. Protein-protein interaction analysis highlighted key hub genes, including TP53, BCL2, HSP90AA1, AKT1, PARP1, BCL2L1, MCL1, MAPK3, MDM2, and MTOR. GO and KEGG enrichment suggested involvement in core oncogenic processes and pathways, notably PI3K-Akt signaling and cancer-related pathways. Molecular docking against top hub proteins indicated the strongest affinity for PARP1 (PDB: 5WS1), with Lactandrate (–11.57 kcal/mol) outperforming the reference drug Fruquintinib (–9.13 kcal/mol). A 100-ns molecular dynamics simulation supported stable Lactandrate-PARP1 binding (RMSD 0.2 nm) with persistent hydrogen bonding. pkCSM predictions indicated high intestinal absorption and favorable distribution, though potential mutagenicity warrants further validation. Overall, Lactandrate shows promise as a PARP1-targeting candidate for colorectal cancer, supporting subsequent experimental studies.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"100 10","pages":"2358 - 2372"},"PeriodicalIF":0.7,"publicationDate":"2026-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149098287","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

Thermodynamic Properties of Pyridine-Functionalized Copolymer of 4-Vinylbenzyl Chloride and Divinylbenzene 吡啶功能化4-乙烯基氯化苄与二乙烯基苯共聚物的热力学性质

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2026-10-05 DOI: 10.1134/S0036024426701712

D. M. Zarubin, N. V. Abarbanel, N. N. Smirnova, A. V. Markin, E. S. Dokin, A. N. Petukhov, A. V. Vorotyntsev

引用次数: 0

Enhancing Humidity Stability of Quartz Crystal Microbalance VOC Sensors through HMDSO Coating 通过HMDSO涂层提高石英晶体微平衡VOC传感器的湿度稳定性

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2026-10-05 DOI: 10.1134/S0036024426600157

Meriem Boutamine, Yamna Bakha, Mamoun Fellah, Linda Boutamine, Leila Grine, Abdelkader Djelloul, Hind Saidani, Azzedine Bellel

{"title":"Enhancing Humidity Stability of Quartz Crystal Microbalance VOC Sensors through HMDSO Coating","authors":"Meriem Boutamine, Yamna Bakha, Mamoun Fellah, Linda Boutamine, Leila Grine, Abdelkader Djelloul, Hind Saidani, Azzedine Bellel","doi":"10.1134/S0036024426600157","DOIUrl":"10.1134/S0036024426600157","url":null,"abstract":"In this work, sensors based quartz crystal microbalance (QCM) technology were functionalized with hexamethyldisiloxane (HMDSO) coatings deposited via plasma-enhanced chemical vapor deposition (PECVD) to enhance their detection of volatile organic compounds (VOCs). The influence of deposition conditions on film morphology, surface chemistry, and sensing performance under both ambient and humid environments was systematically investigated. Higher deposition pressures promoted aggregate formation, increasing surface roughness to 83.7 nm and providing more active sites for VOC adsorption. water contact angles analysis confirmed a transition from hydrophilic to hydrophobic surface properties, while EDS revealed a biphasic structure consisting of a dense silica matrix interspersed with organic-rich clusters generated under high-pressure conditions. These structural characteristics resulted in a twentyfold increase in sensitivity when the monomer partial pressure was elevated, achieving a LOD/LOQ of (2/6.5 ppm) with rapid response/recovery times (120/72 s) and strong linearity (R2 ≥ 0.912). Notably, low-pressure sensors experienced a reduction in ethanol sensitivity under humid conditions due to water interference, whereas high-pressure sensors retained their hydrophobicity, effectively mitigating humidity effects and ensuring stable, reliable VOC detection.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"100 10","pages":"2451 - 2464"},"PeriodicalIF":0.7,"publicationDate":"2026-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149098117","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

Thermodynamic Calculation of the Interaction of the Components of a Gaseous Medium with the Substrate Surface during CVD of Tungsten-Based Coatings 钨基涂层CVD过程中气体介质组分与基体表面相互作用的热力学计算

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2026-10-05 DOI: 10.1134/S0036024426701700

E. A. Ruban, S. Yu. Rachko

引用次数: 0

Construction and Photocatalytic Activity Study of Wide Bandgap Semiconductor Heterojunctions with γ-Al2O3/CeO2 γ-Al2O3/CeO2宽禁带半导体异质结的构建及光催化活性研究

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2026-10-05 DOI: 10.1134/S0036024425602381

Ruidong Li, Dali Jin, Kunzheng Li, Meidong Zhang, Peng Xie

{"title":"Construction and Photocatalytic Activity Study of Wide Bandgap Semiconductor Heterojunctions with γ-Al2O3/CeO2","authors":"Ruidong Li, Dali Jin, Kunzheng Li, Meidong Zhang, Peng Xie","doi":"10.1134/S0036024425602381","DOIUrl":"10.1134/S0036024425602381","url":null,"abstract":"An one-step sol–gel method have been used to synthesize the Z-scheme γ-Al2O3/CeO2 heterojunction with high hydrogen peroxide yield. Structural characterization confirmed that the γ-Al2O3/CeO2 catalyst only contains two components, γ-Al2O3 and CeO2, and with the increase of γ-Al2O3 content, only the crystalline size of the γ-Al2O3/CeO2 catalyst was slightly changed. Element Mapping and optical property characterization confirmed that a special heterojunction was formed between γ-Al2O3 and CeO2, and it had a high optical absorption coefficient in the wavelength range of 190–450 nm. The composition change of γ‑Al2O3 did not alter the optical band gap value of the γ-Al2O3/CeO2 catalyst. When the flow rate of oxygen, catalyst content and pH value were 50 mL/min, 1.5 g/L, and 7, respectively, the hydrogen peroxide yield of the γ‑Al2O3/CeO2 catalyst reached the maximum, with a concentration of 4678 μmol/g. Based on experimental data and band arrangement theory, a Z-scheme heterojunction of γ-Al2O3/CeO2 was constructed. This breakthrough research provides technical support and experimental basis for the application of wide bandgap heterojunctions in the field of hydrogen peroxide production.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"100 10","pages":"2556 - 2567"},"PeriodicalIF":0.7,"publicationDate":"2026-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149098264","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

Elucidation of the Binding Mechanisms of Cobalt Phthalocyanine in Serum Albumins: A Computational Modeling Approach and Multispectral 酞菁钴在血清白蛋白中的结合机制：一种计算建模方法和多光谱

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2026-10-05 DOI: 10.1134/S0036024426602776

Hamid Dezhampanah, Athena Maboodi Haghighi, Hadi Fallah Moafi

{"title":"Elucidation of the Binding Mechanisms of Cobalt Phthalocyanine in Serum Albumins: A Computational Modeling Approach and Multispectral","authors":"Hamid Dezhampanah, Athena Maboodi Haghighi, Hadi Fallah Moafi","doi":"10.1134/S0036024426602776","DOIUrl":"10.1134/S0036024426602776","url":null,"abstract":"The interactions between human and bovine serum albumins (HSA and BSA) as drug carriers and sodium cobalt tetrasulfophthalocyanine (CoTSPc) were examined in this study via a combination of fluorescence, ultraviolet (UV) spectroscopy, Fourier transform infrared (FT-IR) spectroscopy, and molecular docking. Analysis of the fluorescence quenching data revealed a single binding site on both proteins for CoTSPc, with binding constant (Kb) values equal to (3.87 ± 0.15) × 105 for human and (1.41 ± 0.11) × 105 for bovine serum albumin at 298.2 K. The data from synchronous fluorescence and spectroscopic methods, including FT-IR and UV spectroscopy, revealed that the microenvironment and structure of serum albumins, which interact with CoTSPc molecules, changed. Additionally, docking studies suggested that CoTSPc likely binds to subdomain IIIA of HSA/BSA protein molecules, which contain tryptophan residues. Hydrophobic and hydrogen bonding forces are essential for the stability of CoTSPc-protein complexes, depending on the types of amino acid residues that surround CoTSPc molecules.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"100 10","pages":"2568 - 2581"},"PeriodicalIF":0.7,"publicationDate":"2026-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149098495","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

A New Determination of the Standard Enthalpy of Formation of the Lead Ion in Aqueous Solution 水溶液中铅离子标准生成焓的新测定方法

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2026-10-05 DOI: 10.1134/S0036024426701724

S. N. Soloviev, N. N. Barbotina, T. N. Ponamareva

引用次数: 0

Enthalpies of Formation of Cobalt(II) Octacarboxyphthalocyaninate and Tetracarboxyphthalocyaninate and Their Dissociation Products in Aqueous Solutions 八羧基酞菁酸钴和四羧基酞菁酸钴在水溶液中的生成焓及其解离产物

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2026-10-05 DOI: 10.1134/S0036024426701748

O. N. Krutova, V. A. Kulev, P. D. Krutov, M. I. Bazanov, V. V. Chernikov, M. V. Chislov, E. E. Kiptikova, E. A. Kasatkin

引用次数: 0

Comprehensive Review of the Anode Materials for Lithium and Post-Lithium Batteries from Production to Assembly 锂电池和后锂电池负极材料从生产到组装的综合综述

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2026-10-05 DOI: 10.1134/S0036024426701840

R. Kh. Zalavutdinov, V. V. Savin, Ya. A. Masyutin, E. G. Chupakhin, E. Yu. Van, V. V. Larina, A. V. Shevelyuhina, E. L. Vasenkina, G. K. Daumova

引用次数: 0

Attrition Kinetics and Mechanism of Potassium Sulfate Crystals in Stirred Supersaturated Solutions: Experimental Investigation and Quantitative Modeling 硫酸钾晶体在过饱和搅拌溶液中的摩擦动力学和机理：实验研究和定量模拟

IF 0.7 4区化学

Russian Journal of Physical Chemistry A Pub Date : 2026-10-05 DOI: 10.1134/S0036024426701839

Yayuan Zheng, Yang Zhou, Yongqi Tian

{"title":"Attrition Kinetics and Mechanism of Potassium Sulfate Crystals in Stirred Supersaturated Solutions: Experimental Investigation and Quantitative Modeling","authors":"Yayuan Zheng, Yang Zhou, Yongqi Tian","doi":"10.1134/S0036024426701839","DOIUrl":"10.1134/S0036024426701839","url":null,"abstract":"Potassium sulfate (K2SO4) is a critical industrial raw material with extensive applications in high-efficiency agriculture, fine chemicals, and pharmaceutical manufacturing. The mechanical integrity of K2SO4 crystals directly determines product quality, process yield, and downstream processing performance. However, crystal attrition during stirred crystallization remains a major bottleneck limiting industrial production efficiency, with systematic studies on its kinetics and underlying mechanisms remaining scarce. This work presents a comprehensive investigation into the attrition behavior of K2SO4 crystals in supersaturated solutions under controlled hydrodynamic conditions. A series of batch experiments were conducted to quantify the effects of stirring rate (200–400 rpm) and residence time (20–50 min) on crystal breakage characteristics. A semi-empirical attrition rate correlation was developed based on indentation fracture theory, incorporating key material properties and hydrodynamic parameters. The results reveal that crystal attrition degree increases monotonically with stirring rate, while exhibiting a non-monotonic “rise-then-decline” trend with residence time, attributed to the dynamic equilibrium between surface abrasion and crystal regrowth. The proposed model demonstrates excellent predictive performance with a relative average deviation of 11.86% between experimental and calculated values. Furthermore, the crystal attrition propensity was quantitatively evaluated, showing a strong positive correlation with particle size and stirring intensity. These findings provide fundamental insights into the attrition mechanism of inorganic salt crystals and offer quantitative guidelines for optimizing industrial crystallization processes to minimize product degradation and enhance particle size uniformity.","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"100 10","pages":"2465 - 2472"},"PeriodicalIF":0.7,"publicationDate":"2026-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149098262","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