Russian Journal of General Chemistry最新文献_第3页

Quantitative Analysis of the Structure–Activity Relationship for Cyclooxygenase-2 Inhibitors Based on Diarylheterocyclic Derivatives 基于二芳基杂环衍生物的环氧合酶-2抑制剂构效关系的定量分析

IF 0.8 4区化学

Russian Journal of General Chemistry Pub Date : 2025-10-07 DOI: 10.1134/S107036322560393X

Yu. Z. Martynova, V. R. Khairullina, L. S. Maksimov

{"title":"Quantitative Analysis of the Structure–Activity Relationship for Cyclooxygenase-2 Inhibitors Based on Diarylheterocyclic Derivatives","authors":"Yu. Z. Martynova, V. R. Khairullina, L. S. Maksimov","doi":"10.1134/S107036322560393X","DOIUrl":"10.1134/S107036322560393X","url":null,"abstract":"A quantitative analysis of the structure–activity relationship for cyclooxygenase-2 (COX-2) inhibitors, which are diarylheterocyclic derivatives, was performed using the GUSAR 2019 program. In this work, QSAR models were constructed using the pIC50 parameter [log(1/IC50)], where IC50 (expressed in mmol/L) is the concentration of the drug that inhibits 50% of the enzyme activity. The experimental values of the IC50 parameter for the simulated compounds ranged from 1.00–9549.93 nmol/L. Nine statistically significant consensus models were developed for predicting the numerical IC50 values. These models demonstrate satisfactory prediction accuracy for the pIC50 parameter for both the structures used in the training data and for two independent test sets and CHEMBL129021, CHEMBL339798, CHEMBL285831 suggests the potential use of models M1–M9 for the virtual screening of virtual libraries and databases to find new potentially efficient inhibitors of COX-2. A combination of MNA (Multilevel Neighborhoods of Atoms) and QNA (Quantitative Neighborhoods of Atoms) descriptors with three whole molecular descriptors (topological length, topological volume and lipophilicity) was used to develop 9 statistically significant, valid consensus QSAR models.","PeriodicalId":761,"journal":{"name":"Russian Journal of General Chemistry","volume":"95 9","pages":"2661 - 2670"},"PeriodicalIF":0.8,"publicationDate":"2025-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145236966","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

Design of Ternary Solid Dispersions of Celecoxib to Improve Solubility and Stability Properties 塞来昔布三元固体分散体的设计以改善其溶解度和稳定性

IF 0.8 4区化学

Russian Journal of General Chemistry Pub Date : 2025-10-07 DOI: 10.1134/S1070363225601644

Liqing Zhu, Yimei Wang, Lang Liu, Yuan Wei, Minghao De, Hengli Yu, Jianghai Li, Xue Fu

{"title":"Design of Ternary Solid Dispersions of Celecoxib to Improve Solubility and Stability Properties","authors":"Liqing Zhu, Yimei Wang, Lang Liu, Yuan Wei, Minghao De, Hengli Yu, Jianghai Li, Xue Fu","doi":"10.1134/S1070363225601644","DOIUrl":"10.1134/S1070363225601644","url":null,"abstract":"Celecoxib (CXB) is a non-steroidal anti-inflammatory drug, but its low aqueous solubility and bioavailability limit its clinical application. This study employed ternary solid dispersion technology (using PVP K30/sodium cholate as carriers) combined with rotary evaporation to prepare CXB solid dispersions for enhancing dissolution performance. Results demonstrated that the addition of PVP K30 and sodium cholate significantly improved the solubility of CXB, with the drug-polymer-surfactant ratio of 1 : 1 : 1.13 exhibiting maximum solubility and dissolution rate. The novel ternary solid dispersion achieved approximately 4.63-fold enhancement in solubility and 14.48-fold acceleration in dissolution rate (within 120 min). X-Ray powder diffraction (XRD) and Fourier transform infrared spectroscopy (FT-IR) analyses confirmed the amorphous state dispersion of CXB and hydrogen bonding interactions with carriers. differential scanning calorimetry (DSC) revealed an elevated glass transition temperature (Tg), indicating enhanced system stability. Contact angle experiments demonstrated significantly improved drug wettability by the carriers. In addition, after being stored at room temperature for three months, the stability of the CXB ternary solid dispersion is relatively good. This research provides a novel strategy for developing high-efficiency CXB formulations.","PeriodicalId":761,"journal":{"name":"Russian Journal of General Chemistry","volume":"95 9","pages":"2445 - 2456"},"PeriodicalIF":0.8,"publicationDate":"2025-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145236929","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

Theoretical Studies of Copper(II) Hydroxamates: Structural, HOMO–LUMO, NBO Analysis and Docking Study Against SARS-CoV-2 铜（II）羟基酸盐的理论研究：结构、HOMO-LUMO、NBO分析和对接研究

IF 0.8 4区化学

Russian Journal of General Chemistry Pub Date : 2025-10-07 DOI: 10.1134/S1070363225602042

Parul Chauhan, Deepika Sharma, Vineet Kumar Choudhary

引用次数: 0

Synthesis of 2,2′-Thiobis(N-arylacetamides) by Reaction of Primary Thioamides with N-Aryl-2-chloroacetamides 伯硫酰胺与n -芳基-2-氯乙酰酰胺反应合成2,2′-硫比斯(n -芳基乙酰酰胺

IF 0.8 4区化学

Russian Journal of General Chemistry Pub Date : 2025-10-07 DOI: 10.1134/S1070363225603655

V. V. Dotsenko, A. Z. Temerdashev, N. A. Aksenov, I. V. Aksenova, B. S. Krivokolysko, S. G. Krivokolysko

引用次数: 0

Concise Synthesis of Monocarbamate-Cyclohexanetriacetate from Allylic Bis-Carbamate 烯丙基双氨基甲酸酯简明合成单氨基甲酸酯-环己三乙酸酯

IF 0.8 4区化学

Russian Journal of General Chemistry Pub Date : 2025-10-07 DOI: 10.1134/S1070363225602261

L. Kelebekli

引用次数: 0

Hybrid Organometallic Nanostructured Catalysts for One-Pot Esterification–Transesterification of High-FFA Feedstocks 高游离脂肪酸原料一锅酯化-酯交换反应的杂化有机金属纳米结构催化剂

IF 0.8 4区化学

Russian Journal of General Chemistry Pub Date : 2025-10-07 DOI: 10.1134/S1070363225602753

P. Prabhakaran, R. Dhairiyasamy, D. Varshney, S. Singh

{"title":"Hybrid Organometallic Nanostructured Catalysts for One-Pot Esterification–Transesterification of High-FFA Feedstocks","authors":"P. Prabhakaran, R. Dhairiyasamy, D. Varshney, S. Singh","doi":"10.1134/S1070363225602753","DOIUrl":"10.1134/S1070363225602753","url":null,"abstract":"Biodiesel production from high free fatty acid (FFA) algal oils presents both a sustainable energy solution and a catalytic challenge due to the need for simultaneous esterification and transesterification. Conventional catalysts often lack the bifunctionality required to process such complex feedstocks effectively. This study addresses this limitation by engineering a novel hybrid nanocatalyst, Co-salen@MoS2, which combines the Lewis acidity of cobalt–salen complexes with the high surface area and stability of MoS2 nanosheets. The synthesis involved hydrothermal fabrication of MoS2 followed by reflux-based Co-salen complexation and mechanochemical anchoring. Comprehensive characterizations, including XRD, FTIR, BET, TEM, and TGA, validated the hybrid’s structural integrity and porosity. Catalytic performance was assessed through biodiesel production from Nannochloropsis sp. oil, yielding more than 93% at a 1 wt% catalyst dosage. The catalyst demonstrated 97% activity retention after five cycles and outperformed carbonyl@WS2 and bipyridyl@MoSe2 in both yield and thermal stability, reducing activation energy by up to 50%. These results underscore the synergistic effect of organometallic coordination and 2D nanostructuring in enhancing reaction kinetics and durability. The study confirms Co-salen@MoS2 as a promising candidate for industrial biodiesel applications and lays the groundwork for future exploration of multifunctional nanocatalyst systems in green energy production.","PeriodicalId":761,"journal":{"name":"Russian Journal of General Chemistry","volume":"95 9","pages":"2586 - 2600"},"PeriodicalIF":0.8,"publicationDate":"2025-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145236728","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

Analysis of DFT-Based Investigated Nanomaterial for Future Promising Aspects for Storing Hydrogen (A Mini-Review) 基于dft的纳米储氢材料前景分析（综述）

IF 0.8 4区化学

Russian Journal of General Chemistry Pub Date : 2025-10-07 DOI: 10.1134/S1070363225603138

Dheeraj Kumar Pandey, Sudhanshu Pandey, Apoorv Saraswat

{"title":"Analysis of DFT-Based Investigated Nanomaterial for Future Promising Aspects for Storing Hydrogen (A Mini-Review)","authors":"Dheeraj Kumar Pandey, Sudhanshu Pandey, Apoorv Saraswat","doi":"10.1134/S1070363225603138","DOIUrl":"10.1134/S1070363225603138","url":null,"abstract":"Hydrogen is a viable clean energy carrier for the upcoming time frame. Sustainable and renewable energy sources are now essential for tackling the world’s climate issues. In the energy sector, hydrogen storage technology is a crucial frontier, especially as countries throughout the world quicken their shift away from fossil fuels. With its environmental advantages and increased energy security, hydrogen is now a more attractive alternative to traditional fossil fuels thanks to recent developments in nano-based materials. With a focus on recent developments in material science and storage efficiency, this paper provides a thorough review of Density Functional Theory (DFT) studies of functionalized nanomaterials for hydrogen storage in nano-based systems. Our review precisely looks at several changes made to nano-based structures to maximize their capacity to store hydrogen. Numerous DFT-based theoretically investigated nanomaterials have shown amazing potential for effective hydrogen storage and will serve as a basis for experimental confirmation. A thorough review is conducted of the many alterations made to nano-based structures to enhance their hydrogen-storing capabilities. The DFT-based theoretical studies examined in this review should encourage experimental teams to verify the theoretical predictions through experimentation since numerous modified nano-based systems have been demonstrated to be promising options for storing hydrogen.","PeriodicalId":761,"journal":{"name":"Russian Journal of General Chemistry","volume":"95 9","pages":"2336 - 2349"},"PeriodicalIF":0.8,"publicationDate":"2025-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145236748","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

Additive-Switchable Alkylation/Alkenylation of 2-(Hetero)aryl-1-methylperimidines under Ruthenium Catalysis 钌催化下2-（杂）芳基-1-甲基嘧啶的可加成切换烷基化/烯化反应

IF 0.8 4区化学

Russian Journal of General Chemistry Pub Date : 2025-10-07 DOI: 10.1134/S1070363225603886

I. G. Gnatiuk, A. A. Aleksandrov, K. E. Shepelenko, V. M. Chernyshev

引用次数: 0

A Research on the Prediction of Superheat Limit Temperature of Hydrocarbons and Their Derivatives Based on QSPR 基于QSPR的烃类及其衍生物过热极限温度预测研究

IF 0.8 4区化学

Russian Journal of General Chemistry Pub Date : 2025-10-07 DOI: 10.1134/S1070363225600316

X. Yuan, Y. Wei, J. Shi, W. Zheng, N. Peng, C. Chen

{"title":"A Research on the Prediction of Superheat Limit Temperature of Hydrocarbons and Their Derivatives Based on QSPR","authors":"X. Yuan, Y. Wei, J. Shi, W. Zheng, N. Peng, C. Chen","doi":"10.1134/S1070363225600316","DOIUrl":"10.1134/S1070363225600316","url":null,"abstract":"This research employed the quantitative structure-property relationship (QSPR) approach to predict the superheat limit temperature (SLT) of 64 hydrocarbons and their derivatives. Three models were constructed by using machine learning methods, namely a multiple linear regression (MLR) model, an extreme learning machine (ELM) model, and a support vector machine model based on particle swarm optimization (PSO-SVM). The multiple correlation coefficient (R2), the root mean square error (RMSE), and the mean absolute error (MAE) were adopted to evaluate the model fitting ability. The leave-one-out cross-validation coefficient (Q2lOO) was employed to assess the model stability, the external validation coefficient (Q2ext) was used to evaluate the model’s external prediction ability, and the Williams plot was drawn to assess the model’s generalization ability. The results demonstrated that the R2, Q2lOO, and Q2ext of the training and test sets of the three models were all above 0.9, and the arm ratio of the majority of compounds (96.88%) in the Williams plot was within the warning value, indicating that all the three models were suitable for predicting the SLT of hydrocarbons and their derivatives. By comparing the performance parameters of the three models, the PSO-SVM model achieved the best performance across all parameters, suggesting that there exists a strong nonlinear relationship between the molecular structure of hydrocarbons and their derivatives and the SLT. The utilization of the QSPR method to predict the SLT of hydrocarbons and their derivatives can provide powerful theoretical support for the safe design and control of industrial operations.","PeriodicalId":761,"journal":{"name":"Russian Journal of General Chemistry","volume":"95 9","pages":"2402 - 2412"},"PeriodicalIF":0.8,"publicationDate":"2025-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145236897","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

Synthesis of C28 Nitrones Based on Triterpenoids of the Lupane and Ursane Series 以狼烷和熊烷系三萜为原料合成C28硝基酮

IF 0.8 4区化学

Russian Journal of General Chemistry Pub Date : 2025-10-07 DOI: 10.1134/S1070363225604053

N. G. Komissarova, A. V. Orlov, L. V. Spirikhin

引用次数: 0