{"title":"Multiconfiguration Quantum Chemistry Calculations for Describing Photoinduced DNA Repair","authors":"K. Odintsov, T. Domratcheva","doi":"10.3103/S002713142570021X","DOIUrl":"10.3103/S002713142570021X","url":null,"abstract":"<p>Electronic excitation energies and dipole moments have been computed using multiconfiguration CASSCF method further corrected to the second order perturbation theory XMCQDPT2 for a molecular-cluster modeling the active site of (6–4) photolyase containing а thymine–thymine (6–4) photoproduct. A set of models is considered in which the excitation energies change in a wide range since anionic phosphate groups of the photoproduct and cofactor flavin adenine dinucleotide (FADH<sup>–</sup>) are included in the models. The results demonstrate that an account for solvent effects using a PCM model reproduces the screening of the negative charges of the phosphate groups by the environment of the active site. The limits of the two-state model for estimating the electronic coupling matrix elements of the electron transfer reactions are investigated. The electronic coupling matrix elements may become overestimated due to the presence of a bright excited state in the flavin excitation spectrum.</p>","PeriodicalId":709,"journal":{"name":"Moscow University Chemistry Bulletin","volume":"80 4","pages":"214 - 222"},"PeriodicalIF":0.5,"publicationDate":"2025-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144904958","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"A Novel Basic and Acidic Ionic Liquid as a Highly Effectual and Dual-Functional Catalyst for the Green Synthesis of 2-Amino-3-cyano-4H-pyrans","authors":"Shahrzad Kashanaki, Farahnaz K. Behbahani","doi":"10.3103/S0027131425700270","DOIUrl":"10.3103/S0027131425700270","url":null,"abstract":"<p><i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetramethyl-<i>N</i>,<i>N</i>'-bis(sulfo)biphenyl-4,4'-diaminium mesylate ([TMBSPD][OMs]<sub>2</sub>) was synthesized as a recyclable ionic liquid and characterized by various techniques. This ionic liquid was efficiently applied as a multifunctional promoter for the three-component synthesis of 2-amino-3-cyano-4<i>H</i>-pyrans. The 2-amino-3-cyano-4<i>H</i>-pyrans were prepared not only in high to excellent yields but also no toxic solvent or catalyst was used. [TMBSPD][OMs]<sub>2</sub> ionic liquid was also recovered and reused four times without the considerable decreasing in its activity. Also, some new derivatives of the 2-amino-3-cyano-4<i>H</i>-pyrans were synthesized by this method.</p>","PeriodicalId":709,"journal":{"name":"Moscow University Chemistry Bulletin","volume":"80 4","pages":"257 - 264"},"PeriodicalIF":0.5,"publicationDate":"2025-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144905149","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Amlodipine Besylate Solubility in Polyethylene Glycol 400 + Ethanol at Different Temperatures: Thermodynamic Analysis and Data Modeling","authors":"Taher Sayad, Milad Moradi, Parisa Jafari, Elaheh Rahimpour, Abolghasem Jouyban","doi":"10.3103/S0027131425700282","DOIUrl":"10.3103/S0027131425700282","url":null,"abstract":"<p>In the present study, the solubility values of amlodipine besylate (AMB) in the binary mixtures of polyethylene glycol 400 and ethanol were determined using the shake-flask method at 293.2 to 313.2 K under atmospheric pressure (≈85 kPa) and correlated to some cosolvency and activity coefficient models. Additionally, the density of saturated mixtures was also measured and represented by the Jouyban–Acree model at various temperatures. The accuracy of each model was marked by the mean relative deviations (<i>MRD</i>%) of the back-calculated solubility and density data. The generated data in this work could be useful in the different steps of discovery and development of various formulations of AMB.</p>","PeriodicalId":709,"journal":{"name":"Moscow University Chemistry Bulletin","volume":"80 4","pages":"265 - 272"},"PeriodicalIF":0.5,"publicationDate":"2025-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144905150","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A. R. Lukmanova, V. S. Kusaia, V. V. Spiridonov, A. A. Yaroslavov
{"title":"Approach to Quantitative Assessment of the Interaction of Nanocontainers Based on Natural Anionic Polysaccharides Cross-Linked with Divalent Metal Ions and Drug Doxorubicin","authors":"A. R. Lukmanova, V. S. Kusaia, V. V. Spiridonov, A. A. Yaroslavov","doi":"10.3103/S0027131425700221","DOIUrl":"10.3103/S0027131425700221","url":null,"abstract":"<p>This study presents polymer-colloid nanocontainers based on water-soluble, drug, biocompatible, and biodegradable anionic polysaccharides such as sodium alginate and sodium hyaluronate cross-linked with calcium and magnesium ions. Doxorubicin characterized by fluorescent properties is used as a drug for immobilization by the prepared nanocontainers. An approach is proposed for the quantitative determination of the thermodynamic binding constants of doxorubicin with nanocontainers and linear polysaccharides, which is based on the ability of nanocontainers to quench the fluorescence of doxorubicin during interaction. The proposed approach allows us to quantitatively assess the ability of nanocontainers to retain doxorubicin immobilized.</p>","PeriodicalId":709,"journal":{"name":"Moscow University Chemistry Bulletin","volume":"80 4","pages":"223 - 226"},"PeriodicalIF":0.5,"publicationDate":"2025-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144905232","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Amphiphilic Derivatives of L-Lysil-L-methionine, Differing in the Length of the Aliphatic Fragment in the Hydrophobic Block of Lipodipeptides","authors":"G. D. Stepanov, U. A. Budanova, Y. L. Sebyakin","doi":"10.3103/S0027131425700233","DOIUrl":"10.3103/S0027131425700233","url":null,"abstract":"<p>The growth of antimicrobial resistance to traditional antibiotics over the past decades requires accelerating the pace of development of new approaches to reducing the activity of various infectious processes. Natural and synthetic antimicrobial peptides, as well as lipophilic low-molecular peptidomimetics, are considered as promising antibacterial agents. A scheme for obtaining and synthesizing a series of new amphiphiles based on amino acid derivatives with L-lysine residues in the polar block, L-methionine in the central fragment, and with variations in the length of the hydrocarbon radicals C<sub>8</sub>–C<sub>12</sub> in the lipodipeptides is developed. The antibacterial activity of the synthesized samples is studied. They are highly effective against both Gram-positive and Gram-negative bacteria. Within the series, a parabolic dependence of the effectiveness of the antibacterial action on the length of the hydrocarbon radical is observed. The lead compound Lys-Met-C<sub>11</sub> with a MIC of 0.39 μg/mL has low cytotoxicity.</p>","PeriodicalId":709,"journal":{"name":"Moscow University Chemistry Bulletin","volume":"80 4","pages":"227 - 232"},"PeriodicalIF":0.5,"publicationDate":"2025-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144905233","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
S. M. Butrim, T. D. Bilʼdyukevich, N. S. Butrim, V. V. Litvyak
{"title":"Obtaining and Studying the Properties of Highly Substituted Cross-Linking with Sodium Trimetaphosphate Cationic Starches of Various Botanical Origins","authors":"S. M. Butrim, T. D. Bilʼdyukevich, N. S. Butrim, V. V. Litvyak","doi":"10.3103/S0027131425700269","DOIUrl":"10.3103/S0027131425700269","url":null,"abstract":"<p>Regularities are investigated and a method is developed for one-stage cationization and cross-linking of potato and corn starches using sodium trimetaphosphate as a cross-linking agent. The obtained crosslinked cationic starches retain their granular structure, while the degree of crystallinity of the samples, regardless of the temperature (20–45°C), reaction time (24–96 h), and the dose of the crosslinking agent (0.05–5.0%), is reduced insignificantly. It is shown that in a one-stage process, the efficiency of the starch phosphorylation reaction decreases with an increase in the concentration of sodium trimetaphosphate in the system, while the efficiency of the cationization reaction does not change. The rate of flocculation of kaolin suspensions increases with an increase in the dose of flocculant for all types of cationic starches. Regardless of the dose, the maximum sedimentation rates of kaolin in model systems are observed when using cross-linked cationic potato starch. The results obtained can be used to develop a technology for producing biodegradable crosslinked cationic starches with the aim of their further use in polymer flooding to increase oil recovery, and also as effective flocculants for cleaning aqueous solutions as an alternative to synthetic polyacrylamide derivatives.</p>","PeriodicalId":709,"journal":{"name":"Moscow University Chemistry Bulletin","volume":"80 4","pages":"249 - 256"},"PeriodicalIF":0.5,"publicationDate":"2025-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144905236","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
E. P. Bugrieva, R. S. Schipanova, N. A. Tsarenko, N. V. Ognevskaya, I. S. Postnikov
{"title":"Impact of Natural Sorbents on Drinking Water Quality","authors":"E. P. Bugrieva, R. S. Schipanova, N. A. Tsarenko, N. V. Ognevskaya, I. S. Postnikov","doi":"10.3103/S0027131425700257","DOIUrl":"10.3103/S0027131425700257","url":null,"abstract":"<p>This article presents the results of studies of the effect of natural sorbents—glauconite and zeolite (clinoptilolite)—on the composition of tap water in Moscow. It is shown that the use of filters based on the proposed natural sorbents and biologically active additives to improve the characteristics of clean water regulated by regulatory documents is not advisable, since the quality of tap water in Moscow is high. Mineral beads are found to produce highly alkaline water with a very low redox value.</p>","PeriodicalId":709,"journal":{"name":"Moscow University Chemistry Bulletin","volume":"80 4","pages":"239 - 248"},"PeriodicalIF":0.5,"publicationDate":"2025-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144905235","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
V. B. Markeev, V. P. Vinogradov, S. V. Tishkov, E. V. Blynskaya, K. V. Alekseev, V. L. Dorofeev
{"title":"The Influence of Amorphous Solid Dispersions with a Grafted Copolymer of Polyvinylcaprolactam, Polyvinyl Acetate, and Polyethylene Glycol on the Crystallinity and Dissolution Kinetics of N-Butyl-N-methyl-1-phenylpyrrolo[1,2-a]pyrazine-3-carboxamide","authors":"V. B. Markeev, V. P. Vinogradov, S. V. Tishkov, E. V. Blynskaya, K. V. Alekseev, V. L. Dorofeev","doi":"10.3103/S0027131425700245","DOIUrl":"10.3103/S0027131425700245","url":null,"abstract":"<p>Poor water solubility, which negatively influences the bioavailability of oral medications, is typical for the vast majority of molecules (up to 70%) developed as active pharmaceutical ingredients (API). Amorphous solid dispersions of <i>N</i>-butyl-<i>N</i>-methyl-1-phenylpyrrolo[1,2-a]pyrazine-3-carboxamide (GML-3) with a Soluplus® polymer are developed in this study. The inclusion of GML-3, which is almost insoluble in water and has antidepressant and anxiolytic action, in the solid dispersions makes it possible to convert it from a crystalline to an amorphous state. The amorphous state of the solid dispersions is confirmed by X-ray phase analysis and differential scanning calorimetry. The interaction between the polymer and GML-3 inside the dispersions is revealed. It is possible to achieve 98.4% solubility of GML-3 in water via the preparation of GML-3 solid dispersions with Soluplus®, which solves the problem of solubility of this API.</p>","PeriodicalId":709,"journal":{"name":"Moscow University Chemistry Bulletin","volume":"80 4","pages":"233 - 238"},"PeriodicalIF":0.5,"publicationDate":"2025-08-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144905234","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
G. B. Eshova, M. Rakhimova, J. A. Davlatshoeva, F. Miraminzoda, M. T. Ahlidin
{"title":"A Study of the Processes of Complex Formation in a Fe(II)–Fe(III)–L-Ala–H2O System","authors":"G. B. Eshova, M. Rakhimova, J. A. Davlatshoeva, F. Miraminzoda, M. T. Ahlidin","doi":"10.3103/S0027131425700178","DOIUrl":"10.3103/S0027131425700178","url":null,"abstract":"<p>The processes of the formation of coordination compounds in a Fe(II)–Fe(III)–L-Ala–H<sub>2</sub>O system at 298.15 K and the ionic strength of a solution of 1.0 mol/L against the background of Na(H)ClO<sub>4</sub> are studied by the classical method of the Clark–Nikolsky oxidation potential. A joint analysis of the obtained experimental curves of the dependence of the electromotive force of the system on the concentration parameters of basic particles makes it possible to determine the formation of complexes with the following compositions: [FeHL(H<sub>2</sub>O)<sub>5</sub>]<sup>3+</sup>, [Fe(HL)<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>]<sup>3+</sup>, [Fe<sub>2</sub>(HL)<sub>2</sub>(OH)<sub>4</sub>(H<sub>2</sub>O)<sub>6</sub>]<sup>2+</sup>, [Fe(III)Fe(II)(HL)<sub>2</sub>(OH)<sub>4</sub>(H<sub>2</sub>O)<sub>6</sub>]<sup>+</sup>, [FeHL(H<sub>2</sub>O)<sub>5</sub>]<sup>2+</sup>, [Fe(HL)(OH)(H<sub>2</sub>O)<sub>4</sub>]<sup>+</sup>, and [Fe(HL)(OH)<sub>2</sub>(H<sub>2</sub>O)<sub>3</sub>]<sup>0</sup>.</p>","PeriodicalId":709,"journal":{"name":"Moscow University Chemistry Bulletin","volume":"80 3","pages":"185 - 190"},"PeriodicalIF":0.5,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145166274","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Silver-Cholesterol and Silver-Thiocholesterol Supramolecular Aggregates: Physicochemical Properties and Prospects for Biomedical Applications","authors":"Y. A. Gromova, S. A. Gromova, T. I. Shabatina","doi":"10.3103/S0027131425700130","DOIUrl":"10.3103/S0027131425700130","url":null,"abstract":"<p>Silver nanoparticles (SNPs) stabilized by mesogenic ligands cholesterol (Ch) and thiocholesterol (TCh) are prepared by the borohydride reduction method. The average size of SNPs is (5.5 ± 1.0) nm and (2.7 ± 0.6) nm, respectively. The UV-visible spectrum of both samples shows an intense plasmonic absorption band with a maximum at 430 and 470 nm, respectively. The IR-spectroscopy results confirm the binding of surface silver atoms to the functional groups of the ligands, which are correlated with the previously obtained quantum-chemical calculations of the model systems. It is revealed that the introduction of SNPs in the liquid crystalline matrix extends the temperature range of its existence. SNPs are predominantly present in the samples in the reduced state, which is confirmed by the XRD-spectra. Based on these studies, the possibility of using such hybrid nanosystems as promising drug delivery carriers in targeted delivery systems is demonstrated.</p>","PeriodicalId":709,"journal":{"name":"Moscow University Chemistry Bulletin","volume":"80 3","pages":"157 - 163"},"PeriodicalIF":0.5,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145166275","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}