Russian Journal of Physical Chemistry B最新文献

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Stimuli-Responsive WS2 Nanosheets as Nanocarriers for Controlled Erlotinib Release and In Vitro Drug Delivery Evaluation 刺激响应型WS2纳米片作为厄洛替尼控释和体外给药评价的纳米载体
IF 1.4 4区 化学
Russian Journal of Physical Chemistry B Pub Date : 2026-10-07 DOI: 10.1134/S199079312670065X
M. A. Miri, F. Najafi, M. Asgarzadeh
{"title":"Stimuli-Responsive WS2 Nanosheets as Nanocarriers for Controlled Erlotinib Release and In Vitro Drug Delivery Evaluation","authors":"M. A. Miri,&nbsp;F. Najafi,&nbsp;M. Asgarzadeh","doi":"10.1134/S199079312670065X","DOIUrl":"10.1134/S199079312670065X","url":null,"abstract":"<p>In this work, tungsten disulfide nanosheets were modified via a two-step polymer grafting method. First, poly (N-isopropylacrylamide-co-allyl alcohol) was attached to the surface, followed by xanthation using carbon disulfide in the presence of KOH, subsequent benzylation with benzyl chloride, grafting of allyl glycidyl ether, and coupling of 2-amino-5-hydroxybenzoic acid to improve stability and stimuli-responsiveness. We characterized the final product with Fourier transform infrared spectroscopy, X-ray diffraction, field emission scanning electron microscopy with energy-dispersive X-ray elemental analysis and thermogravimetric analysis. We tested different conditions to see how they affect erlotinib adsorption, and found the best adsorption capacity at pH 6. In vitro release experiments showed that the drug comes out much faster at higher temperature (especially 45°C) and in acidic conditions (pH 5.6), which is similar to the tumor environment. For adsorption behavior, the Langmuir isotherm model gave the best fit (<i>R</i><sup>2</sup> = 0.9901), meaning the drug forms a single layer on uniform sites. The kinetics followed the pseudo-second-order model (<i>R</i><sup>2</sup> = 0.9662), suggesting the process is mostly chemisorption.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 9","pages":"1006 - 1018"},"PeriodicalIF":1.4,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149098745","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
Effects of Yttrium Doping on the Physical Properties of the New Half-Metallicalloys Cr2La1–xYx Sb: An ab-initio Study 钇掺杂对新型半金属合金Cr2La1-xYx Sb物理性能的影响:从头算研究
IF 1.4 4区 化学
Russian Journal of Physical Chemistry B Pub Date : 2026-10-07 DOI: 10.1134/S1990793126700569
I. Asfour
{"title":"Effects of Yttrium Doping on the Physical Properties of the New Half-Metallicalloys Cr2La1–xYx Sb: An ab-initio Study","authors":"I. Asfour","doi":"10.1134/S1990793126700569","DOIUrl":"10.1134/S1990793126700569","url":null,"abstract":"<p>The search for high-performance spintronic materials motivates the exploration of Heusler alloys with unconventional electronic properties. This study employs first-principles density functional theory (DFT) to comprehensively investigate the structural, electronic, magnetic, optical, and thermoelectric properties of the Cr<sub>2</sub>La<sub>1–<i>x</i></sub>Y<sub><i>x</i></sub>Sb quaternary Heusler alloy, an unexplored material. Using the WIEN2k simulation package, the crystal structure was optimized with the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method and the Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA). Results indicated that for Cr<sub>2</sub>LaSb and Cr<sub>2</sub>YSb Heusler alloys are more energetically stable in AlCu<sub>2</sub>Mnl-type structure. Additionally, both these two compounds Heusler alloys were found to be mechanically stable due to the positive values of the elastic constants. The elastic properties have shown the conformity of elastic constants with the stability criteria and the ductile nature of the compounds. The electronic properties studied have shown that the compounds have a half-metallic behavior. The total magnetic moment per molecular unit is 4.0 µB, which is in good agreement with the Slater-Pauling rule, and Cr atoms are the main source of molecular magnetic moment. Furthermore, we have analyzed the thermal properties by the quasi-harmonic Debye model incorporated in the GIBBS code, which takes into account the lattice vibrations, pressure, and temperature effects on structural parameters.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 9","pages":"873 - 885"},"PeriodicalIF":1.4,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149099160","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
Effect of Al Doping on Structural Evolution, Defect Engineering, and Optoelectronic Properties of ZnO Thin Films Prepared by Sol–Gel Spin Coating Al掺杂对溶胶-凝胶自旋镀膜制备ZnO薄膜结构演变、缺陷工程及光电性能的影响
IF 1.4 4区 化学
Russian Journal of Physical Chemistry B Pub Date : 2026-10-07 DOI: 10.1134/S1990793126700648
M. Melouki, A. Belhachemi, Y. Larbah, A. Hazzam, B. Rahal
{"title":"Effect of Al Doping on Structural Evolution, Defect Engineering, and Optoelectronic Properties of ZnO Thin Films Prepared by Sol–Gel Spin Coating","authors":"M. Melouki,&nbsp;A. Belhachemi,&nbsp;Y. Larbah,&nbsp;A. Hazzam,&nbsp;B. Rahal","doi":"10.1134/S1990793126700648","DOIUrl":"10.1134/S1990793126700648","url":null,"abstract":"<p>Aluminum-doped zinc oxide (ZnO : Al) thin films were synthesized using a sol–gel spin-coating technique with controlled aluminum concentrations (0, 1, 2, and 3 wt %). Although Al-doped ZnO films have been widely investigated, this study provides a systematic analysis establishing clear correlations between Al doping level, microstructural evolution, surface morphology, and charge transport mechanisms. Structural characterization confirmed the formation of a single-phase hexagonal wurtzite structure, with crystallite sizes ranging from 13 to 23.4 nm. Field-emission scanning electron microscopy revealed a morphological transition from granular nanostructures (particle size ~80 nm) to a more pronounced fiber-like morphology with increasing Al content. All films exhibited high optical transparency (&gt;70% in the visible range), along with a slight narrowing of the optical band gap from 3.22 to 3.18 eV upon doping. The lowest electrical resistivity (0.51 Ω cm) was obtained at 1 wt % Al, indicating an optimal doping level before defect-induced scattering becomes dominant at higher concentrations. The films also showed uniform thickness (300–320 nm) and low surface roughness. These results provide valuable insights into the optimization of sol–gel-derived ZnO : Al thin films as transparent conductive oxides for optoelectronic applications, highlighting in particular the critical doping threshold and its relationship with microstructural and electrical properties.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 9","pages":"995 - 1005"},"PeriodicalIF":1.4,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149099161","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
Effect of Glucose and Temperature on the Micellization Behavior of Cetyltrimethylammonium Bromide-Lidocaine Hydrochloride Combination: A Conductometric Study 葡萄糖和温度对十六烷基三甲基溴化铵-盐酸利多卡因复合胶束行为影响的电导研究
IF 1.4 4区 化学
Russian Journal of Physical Chemistry B Pub Date : 2026-10-07 DOI: 10.1134/S1990793126700594
A. Srivastava, N. Srivastava, N. Srivastava, A. M. Srivastava
{"title":"Effect of Glucose and Temperature on the Micellization Behavior of Cetyltrimethylammonium Bromide-Lidocaine Hydrochloride Combination: A Conductometric Study","authors":"A. Srivastava,&nbsp;N. Srivastava,&nbsp;N. Srivastava,&nbsp;A. M. Srivastava","doi":"10.1134/S1990793126700594","DOIUrl":"10.1134/S1990793126700594","url":null,"abstract":"<p>This study employs conductivity measurements to shed light on the temperature-induced micellization of cetyltrimethylammonium bromide (CTAB) in the presence of lidocaine hydrochloride (LDC). Additionally, it emphasizes the influence of glucose on the aggregation of the CTAB-LDC combination. The addition of LDC facilitated the micellization of CTAB. Glucose, by establishing hydrogen bonds with water, reduces “free” water molecules needed to form CTAB surfactant hydrophobic tails. The reduced hydrophobicity of the solvent complicates micelle formation and elevates the critical micellar concentration (CMC). The interaction between CTAB and LDC has been characterized employing physicochemical variables (counterion dissociation, α; and CMC) and thermodynamic parameters (entropy of micellization, <span>(Delta S_{m}^{0})</span>; Gibbs energy of micellization, <span>(Delta G_{m}^{0})</span>; and enthalpy of micellization, <span>(Delta H_{m}^{0})</span>). The spontaneity of micellization in the CTAB-LDC system in both water and aqueous glucose conditions is depicted by the negative <span>(Delta G_{m}^{0})</span> results. The CTAB–LDC combination’s +<span>(Delta S_{m}^{0})</span> and –<span>(Delta H_{m}^{0})</span> results reveal that both hydrophobic and electrostatic interactions are most probably engaged in the LDC-induced micellization of CTAB. The results offer critical insights for researchers aiming to improve factors including temperature, surfactant concentration, and glucose content, hence enhancing the effectiveness and durability of drug delivery systems.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 9","pages":"930 - 940"},"PeriodicalIF":1.4,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149098081","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
Kinetics of Thermal Decomposition of Cross-linked Polymethyl Methacrylate in an Oxidizing Environment 交联聚甲基丙烯酸甲酯在氧化环境中的热分解动力学
IF 1.4 4区 化学
Russian Journal of Physical Chemistry B Pub Date : 2026-10-07 DOI: 10.1134/S1990793126700600
M. V. Salganskaya, V. P. Grachov, D. O. Glushkov, E. A. Salgansky
{"title":"Kinetics of Thermal Decomposition of Cross-linked Polymethyl Methacrylate in an Oxidizing Environment","authors":"M. V. Salganskaya,&nbsp;V. P. Grachov,&nbsp;D. O. Glushkov,&nbsp;E. A. Salgansky","doi":"10.1134/S1990793126700600","DOIUrl":"10.1134/S1990793126700600","url":null,"abstract":"<p>Thermogravimetric analysis of the thermal decomposition of cross-linked PMMA in an oxygen flow was carried out. The heating rates of the sample were 2, 5, 8, 20, 35 and 50 K/min. The kinetic constants of the thermal decomposition process using the integral isoconversional method and the thermal stability of the sample were determined. The recommended values of activation energy and pre-exponential factor for modeling the process of thermal decomposition of cross-linked PMMA were 111.6 kJ/mol and 0.29 × 10<sup>9</sup> 1/s, respectively.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 9","pages":"941 - 946"},"PeriodicalIF":1.4,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149098800","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
Solar Cell Capacitance Simulator (SCAPS-1D-1D) Based Comparative Study of Lead and Lead-Free Perovskite Solar Cells: Performance Evaluation and Optimization 基于SCAPS-1D-1D的铅与无铅钙钛矿太阳能电池的比较研究:性能评估与优化
IF 1.4 4区 化学
Russian Journal of Physical Chemistry B Pub Date : 2026-10-07 DOI: 10.1134/S1990793126700582
K. Baali, S. Baali, S. Douafer, H. Lahmar, M. Benamira, S. Mokhtari, M. Trari
{"title":"Solar Cell Capacitance Simulator (SCAPS-1D-1D) Based Comparative Study of Lead and Lead-Free Perovskite Solar Cells: Performance Evaluation and Optimization","authors":"K. Baali,&nbsp;S. Baali,&nbsp;S. Douafer,&nbsp;H. Lahmar,&nbsp;M. Benamira,&nbsp;S. Mokhtari,&nbsp;M. Trari","doi":"10.1134/S1990793126700582","DOIUrl":"10.1134/S1990793126700582","url":null,"abstract":"<p>Tandem perovskite solar cells offer significant potential for achieving high power conversion efficiencies. Using Solar Cell Capacitance Simulator-1D (SCAPS-1D) numerical simulations, several device architectures were designed and optimized in terms of band gaps, layer thicknesses, doping concentrations, and defect densities. The FTO/TiO<sub>2</sub>/MAPbI<sub>3</sub>/Spiro-OMeTAD/Au cell achieved a PCE of 43.30% (<i>V</i><sub>oc</sub> = 1.5766 V, <i>J</i><sub>sc</sub> = 30.20 mA/cm<sup>2</sup>, <i>F</i><sub>F</sub> = 90.92%). The AZO/ZnO/MAPbI<sub>3</sub>/CIGS/Au configuration reached 36.21%, while the AZO/ZnO/MASnI<sub>3</sub>/CIGS/Au device delivered 35.51% efficiency. The best performance was obtained for the FTO/ZnO/MASnI<sub>3</sub>/CuSCN/Au structure, with a record simulated PCE of 43.71% (<i>V</i><sub>oc</sub> = 1.4389 V, <i>J</i><sub>sc</sub> = 36.64 mA/cm<sup>2</sup>, FF = 85.25%). The exceptional efficiency is attributed to the synergistic combination of optimal band alignment, low defect density, and appropriate doping conditions. Nonetheless, these simulated values surpass current experimental efficiencies of Sn-based perovskites, emphasizing the gap between idealized models and practical realizations. This work provides clear guidelines for functional layer engineering and underscores the need for experimental validation to bridge this gap. The proposed ZnO/MASnI<sub>3</sub>/CuSCN tandem design represents a promising route toward efficient, stable, and lead-free perovskite solar cells.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 9","pages":"913 - 929"},"PeriodicalIF":1.4,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149098744","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
Coating Smart Nanolayer of Transition Metal-doped Boron Group with Sulfur-Nitrogen Heterocycles: A Structural-Electromagnetic Analysis by DFT Perspective 硫氮杂环过渡金属掺杂硼基智能纳米层的DFT结构-电磁分析
IF 1.4 4区 化学
Russian Journal of Physical Chemistry B Pub Date : 2026-10-07 DOI: 10.1134/S1990793126700612
F. Mollaamin
{"title":"Coating Smart Nanolayer of Transition Metal-doped Boron Group with Sulfur-Nitrogen Heterocycles: A Structural-Electromagnetic Analysis by DFT Perspective","authors":"F. Mollaamin","doi":"10.1134/S1990793126700612","DOIUrl":"10.1134/S1990793126700612","url":null,"abstract":"<p>The surface of the aluminum-titanium-gallium alloy was treated with certain types of carbenes that include sulfur and nitrogen atoms, such as benzotriazole (BTA), 2-mercaptobenzothiazole (2MBT), 8‑hydroxyquinoline (8HQ), and 3-amino-1,2,4-triazole-5-thiol (ATR). NMR spectroscopy indicated that these carbenes can act as sensors when attached to the surface of the titanium-doped aluminum-gallium nanoalloy. In fact, the maximum fluctuation for gallium atoms in the neighboring of titanium in the center of metal alloy (adsorbent) for receiving the electrons of nitrogen (N → Ti), oxygen (O → Ti) and sulfur (S → Ti) of BTA, 2MBT, 8HQ, and ATR heterocycles (adsorbate) was indicated. The presence of nearby aluminum and gallium atoms on the Al<sub>6</sub>TiGa<sub>5</sub> or Al(Ti)Ga surface influences how the sulfur and nitrogen atoms in BTA, 2MBT, 8HQ, and ATR link to the surface. NQR analysis showed that the sulfur and nitrogen atoms in the carbenes slow down the movement of the titanium-doped aluminum-gallium nanosheet. The amounts of changes of charge density have exhibited a more important charge transfer from S- and N-heterocyclic inhibitors of BTA, 2MBT, 8HQ, and ATR as the electron donors adsorbed onto Al(Ti)Ga nanoalloy which play a role as the electron acceptor “S → Ti, N → Ti.” When comparing the Gibbs free energy of adsorption (<span>(Delta G_{{{text{ads}}}}^{^circ })</span>) with the dipole moment, there was a good match with the actual measurements. This demonstrates that the chosen model for how the Al(Ti)Ga–BTA, Al(Ti)Ga–2MBT, Al(Ti)Ga–8HQ, and Al(Ti)Ga–ATR complexes form is accurate. Furthermore, the partial electron density or PDOS analysis revealed that there is a transfer of electrons between the Al(Ti)Ga surface and the sulfur and nitrogen atoms in BTA, 2MBT, 8HQ, and ATR. This charge movement shows that the surface has both metallic and covalent properties. This combination increases the sensitivity of the Al(Ti)Ga surface when detecting these carbenes.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 9","pages":"947 - 958"},"PeriodicalIF":1.4,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149098083","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
Molecular Structures and Thermodynamic Characteristics of M(V) (M = V, Cr, Mn, Fe) Macrocyclic Complexes Containing [benzo]annelated Porphyrazines and Nitride Ligands: Analysis using Density Functional Theory 含[苯并]氨基卟啉和氮化物配体的M(V) (M = V, Cr, Mn, Fe)大环配合物的分子结构和热力学特性:密度泛函分析
IF 1.4 4区 化学
Russian Journal of Physical Chemistry B Pub Date : 2026-10-07 DOI: 10.1134/S1990793126700570
D. V. Chachkov, O. V. Mikhailov
{"title":"Molecular Structures and Thermodynamic Characteristics of M(V) (M = V, Cr, Mn, Fe) Macrocyclic Complexes Containing [benzo]annelated Porphyrazines and Nitride Ligands: Analysis using Density Functional Theory","authors":"D. V. Chachkov,&nbsp;O. V. Mikhailov","doi":"10.1134/S1990793126700570","DOIUrl":"10.1134/S1990793126700570","url":null,"abstract":"<p>Using the data of quantum chemical calculations obtained using the density functional theory (DFT) with the OPBE/TZVP and B3PW91/TZVP levels, the fundamental possibility of the existence of heteroligand complexes of the general formula [M<b>L</b>(N)], where <b>L</b> is <i>trans</i>-di[benzo]porphyrazine (<b>DBP</b>) or tetra[benzo]porphyrazine (<b>TBP</b>), M = V, Cr, Mn, Fe, is shown. The key parameters of the molecular structures (bond lengths, valence and non-valence angles) were determined for each of these compounds. It was noted that the chelate nodes MN4 have a square-pyramidal structure with a planar orientation of the nitrogen atoms in their composition; 5-membered and 6-membered non-chelate rings have a strictly planar structure, whereas 6-membered chelate rings are non-coplanar, with the sum of the internal valence angles deviating from the sum of the internal angles in a planar hexagon by no more than 5°. NBO analysis of these compounds was performed, and based on its data, a high degree of delocalization of the electron density in them was found. Standard thermodynamic parameters of formation (standard enthalpy <span>(Delta H_{{f,298}}^{0})</span>, entropy <span>(S_{{f,298}}^{0})</span>, and Gibbs energy <span>(Delta G_{{f,298}}^{0})</span>) were also calculated for the macrocyclic compounds under consideration. Based on these data, it was concluded that complexes V are the most stable of them, with their stability decreasing upon passing from M = V to M = Cr, increasing from M = Cr to M = Mn, and decreasing again from M=Mn to M=Fe. Good agreement was also noted between the structural parameters obtained using the two above-mentioned alternative versions of density functional theory.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 9","pages":"899 - 912"},"PeriodicalIF":1.4,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149099162","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
The Effects of Environmental Conditions on Biological Systems. III. Life under the Influence of the Solar Activity, Electric and Geomagnetic Fields, and Atmospheric Pressure 环境条件对生物系统的影响。3。太阳活动、电场、地磁场和大气压力影响下的生命
IF 1.4 4区 化学
Russian Journal of Physical Chemistry B Pub Date : 2026-10-07 DOI: 10.1134/S1990793126700636
S. G. Gevorkian, D. S. Gevorgyan, Y. A. Dyakov, I. I. Morozov, P. K. Wang
{"title":"The Effects of Environmental Conditions on Biological Systems. III. Life under the Influence of the Solar Activity, Electric and Geomagnetic Fields, and Atmospheric Pressure","authors":"S. G. Gevorkian,&nbsp;D. S. Gevorgyan,&nbsp;Y. A. Dyakov,&nbsp;I. I. Morozov,&nbsp;P. K. Wang","doi":"10.1134/S1990793126700636","DOIUrl":"10.1134/S1990793126700636","url":null,"abstract":"<p>During the evolution, living organisms have developed a huge variety of mechanisms that allow them to survive in various unfavorable conditions. In the previous sections of this review, we examined in detail the features, which living systems have developed to protect themselves from ultraviolet radiation, various types of radio and ionizing radiation, and high temperature. We also examined the hazardous effects of several types of sound exposure (infrasound, acoustic, and ultrasound waves), and proposed ways to mitigate these effects. In this section, we will focus on the impact of some specific electromagnetic disturbances, particularly solar activity, on individual biomolecules, cells, and living organisms as a whole. We will also examine how the living systems can survive in extreme conditions: in hot springs, at the bottom of ocean trenches, and in other environments with low and high ambient pressure.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 9","pages":"979 - 994"},"PeriodicalIF":1.4,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149098080","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
Structural and Electronic Properties of Synthesized 1,2,3-Triazole Derivative: A DFT Study with Molecular Docking and Antitumor Evaluation 合成的1,2,3-三唑衍生物的结构和电子性质:分子对接和抗肿瘤评价的DFT研究
IF 1.4 4区 化学
Russian Journal of Physical Chemistry B Pub Date : 2026-10-07 DOI: 10.1134/S1990793126700338
F. Çelik
{"title":"Structural and Electronic Properties of Synthesized 1,2,3-Triazole Derivative: A DFT Study with Molecular Docking and Antitumor Evaluation","authors":"F. Çelik","doi":"10.1134/S1990793126700338","DOIUrl":"10.1134/S1990793126700338","url":null,"abstract":"<p>In this study; 1,2,3-triazole derivative, 4-((4-nitrophenoxy)methyl)-1-(3,4,5-trimethoxyphenyl)-1H-1,2,3-triazole (compound 3), was prepared and verified by Fourier Transform Infrared Spectroscopy and Nuclear Magnetic Resonance spectroscopic techniques. Density Functional Theory /B3LYP/6-311++G(<i>d</i>,<i>p</i>) method was used for theoretical study of compound 3. The anticancer activity of compound 3 was evaluated in human lung (human lung adenocarcinoma cell line, human lung squamous cell carcinoma cell line, human lung adenocarcinoma cell line) and breast (human breast cancer (luminal type) cell line, human triple-negative breast cancer cell line) cancer cell lines and corresponding normal cells (human normal lung epithelial cell line and human normal breast epithelial cell line). Antiproliferative effects were assessed using the MTT (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide) assay, cytotoxicity by Lactate Dehydrogenase release, and migration by wound-healing analysis. Compound 3 exhibited low GI<sub>50</sub> values, tumor selectivity indices greater than 1, and minimal cytotoxicity (&lt;10%). In addition, cancer cell migration was significantly reduced compared with controls. These findings indicate that compound 3 exerts selective, predominantly cytostatic anticancer effects and may represent a promising candidate for further investigation. Epidermal Growth Factor Receptor is a key therapeutic target in cancer, prompting the search for inhibitors with stable binding profiles. Here, the interaction of compound-3 with Epidermal Growth Factor Receptor was evaluated using molecular docking, 100 ns Molecular dynamics simulations, and Molecular Mechanics/Poisson–Boltzmann Surface Area binding free energy calculations. Molecular dynamics analyses demonstrated rapid equilibration, structural stability, and persistent ligand protein interactions within the Adenosine Triphosphate-binding site. Molecular Mechanics/Poisson–Boltzmann Surface Area calculations revealed a favorable binding free energy (Δ<i>G</i><sub>bind</sub> = –43.93 ± 0.26 kcal/mol), primarily driven by van der Waals interactions. These findings validate the docking-derived binding mode under dynamic conditions and support compound 3 as a promising Epidermal Growth Factor Receptor-binding candidate.</p>","PeriodicalId":768,"journal":{"name":"Russian Journal of Physical Chemistry B","volume":"20 9","pages":"886 - 898"},"PeriodicalIF":1.4,"publicationDate":"2026-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149098082","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
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