Pub Date : 2024-11-01DOI: 10.1016/j.mencom.2024.10.025
Daniil O. Golubchikov , Tatiana V. Safronova , Vladimir A. Podlyagin , Tatiana B. Shatalova , Irina V. Kolesnik , Valery I. Putlayev
The mixed-anionic solution synthesis was applied to obtain X-ray amorphous powder precursor of silicon-substituted hydroxyapatite (Si-HAp) for macroporous bioceramics fabrication. Proposed technique was proven to provide small particle size up to 1 µm, as well as homogeneous components distribution in the final Si-HAp ceramics. A possible pathway of the Si-HAp formation under gradual heating up to 1000 °C was discussed.
{"title":"Silicate-substituted hydroxyapatite bioceramics fabrication from the amorphous powder precursor obtained from the silicate-containing solutions","authors":"Daniil O. Golubchikov , Tatiana V. Safronova , Vladimir A. Podlyagin , Tatiana B. Shatalova , Irina V. Kolesnik , Valery I. Putlayev","doi":"10.1016/j.mencom.2024.10.025","DOIUrl":"10.1016/j.mencom.2024.10.025","url":null,"abstract":"<div><div>The mixed-anionic solution synthesis was applied to obtain X-ray amorphous powder precursor of silicon-substituted hydroxyapatite (Si-HAp) for macroporous bioceramics fabrication. Proposed technique was proven to provide small particle size up to 1 µm, as well as homogeneous components distribution in the final Si-HAp ceramics. A possible pathway of the Si-HAp formation under gradual heating up to 1000 °C was discussed.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 847-849"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743916","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}
Pub Date : 2024-11-01DOI: 10.1016/j.mencom.2024.10.023
Natalia N. Udalova , Andrey A. Petrov , Elizaveta M. Nemygina , Karina R. Plukchi , Eugene A. Goodilin , Alexey B. Tarasov
The synergistic effect of ionic liquid 1-(2-hydroxyethyl)-3-methyl-1H-imidazol-3-ium cinnamate and methylammonium chloride (MACl) on the functional properties of mixed hybrid perovskites was discovered for the first time, which leads to a notable improvement in the quality of perovskite films and the photothermal stability of perovskite solar cells compared to reference devices.
{"title":"Synergistic effect of ionic liquid and methylammonium chloride in crystallization of hybrid haloplumbate for perovskite solar cells","authors":"Natalia N. Udalova , Andrey A. Petrov , Elizaveta M. Nemygina , Karina R. Plukchi , Eugene A. Goodilin , Alexey B. Tarasov","doi":"10.1016/j.mencom.2024.10.023","DOIUrl":"10.1016/j.mencom.2024.10.023","url":null,"abstract":"<div><div>The synergistic effect of ionic liquid 1-(2-hydroxyethyl)-3-methyl-1<em>H</em>-imidazol-3-ium cinnamate and methylammonium chloride (MACl) on the functional properties of mixed hybrid perovskites was discovered for the first time, which leads to a notable improvement in the quality of perovskite films and the photothermal stability of perovskite solar cells compared to reference devices.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 840-843"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743929","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}
Pub Date : 2024-11-01DOI: 10.1016/j.mencom.2024.10.006
Artem P. Vorozhtsov, Polina V. Kitina
Metric-based representation learning showed good accuracy in identifying objects from one-dimensional spectroscopy data, robustness to small dataset size and the ability to change the data domain without fine-tuning.
{"title":"Contrastive representation learning for spectroscopy data analysis","authors":"Artem P. Vorozhtsov, Polina V. Kitina","doi":"10.1016/j.mencom.2024.10.006","DOIUrl":"10.1016/j.mencom.2024.10.006","url":null,"abstract":"<div><div>Metric-based representation learning showed good accuracy in identifying objects from one-dimensional spectroscopy data, robustness to small dataset size and the ability to change the data domain without fine-tuning.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 786-787"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743936","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}
Pub Date : 2024-11-01DOI: 10.1016/j.mencom.2024.10.007
Roman A. Stepanyuk , Igor V. Polyakov , Anna M. Kulakova , Ekaterina I. Marchenko , Maria G. Khrenova
We demonstrate that machine learning models trained on a set of features obtained from QM/MM molecular dynamic trajectories of fluorescent proteins can be used to predict the chromophore dipole moment variation upon excitation, the quantity related to the electronic excitation energy. Linear regression, gradient boosting, and artificial neural network- based models were considered using cross-validation on the training dataset. Gradient boosting approach proved to be the most accurate for both internal (R2 = 0.77) and external (R2 = 0.7) test sets.
{"title":"Towards machine learning prediction of the fluorescent protein absorption spectra","authors":"Roman A. Stepanyuk , Igor V. Polyakov , Anna M. Kulakova , Ekaterina I. Marchenko , Maria G. Khrenova","doi":"10.1016/j.mencom.2024.10.007","DOIUrl":"10.1016/j.mencom.2024.10.007","url":null,"abstract":"<div><div>We demonstrate that machine learning models trained on a set of features obtained from QM/MM molecular dynamic trajectories of fluorescent proteins can be used to predict the chromophore dipole moment variation upon excitation, the quantity related to the electronic excitation energy. Linear regression, gradient boosting, and artificial neural network- based models were considered using cross-validation on the training dataset. Gradient boosting approach proved to be the most accurate for both internal (<em>R<sup>2</sup></em> = 0.77) and external (<em>R<sup>2</sup></em> = 0.7) test sets.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 788-791"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743808","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}
Pub Date : 2024-11-01DOI: 10.1016/j.mencom.2024.10.040
Tatiana Ya. Guselnikova , Alphiya R. Tsygankova , Polina A. Khaptakhanova , Sergey A. Uspenskii , Ivan A. Rasumov , Olga I. Solovieva , Vladimir V. Kanygin , Dmitrii Yu. Troitskii
An approach to quantify boron in cells after administration of boron nanoparticles (BNPs) stabilized in hydroxyethyl cellulose (HEC) was developed. In vitro experiments with human glioblastoma cells and BNPs stabilized in HEC were carried out. Cell samples with BNPs were dried on graphite powder under an infrared lamp and analyzed by direct current arc atomic emission spectrometry (DCA AES).
{"title":"The preparation method of cells with boron nanoparticles to determine boron by direct current arc atomic emission spectrometry","authors":"Tatiana Ya. Guselnikova , Alphiya R. Tsygankova , Polina A. Khaptakhanova , Sergey A. Uspenskii , Ivan A. Rasumov , Olga I. Solovieva , Vladimir V. Kanygin , Dmitrii Yu. Troitskii","doi":"10.1016/j.mencom.2024.10.040","DOIUrl":"10.1016/j.mencom.2024.10.040","url":null,"abstract":"<div><div>An approach to quantify boron in cells after administration of boron nanoparticles (BNPs) stabilized in hydroxyethyl cellulose (HEC) was developed. <em>In vitro</em> experiments with human glioblastoma cells and BNPs stabilized in HEC were carried out. Cell samples with BNPs were dried on graphite powder under an infrared lamp and analyzed by direct current arc atomic emission spectrometry (DCA AES).</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 896-898"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142744026","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}
Pub Date : 2024-11-01DOI: 10.1016/j.mencom.2024.10.021
Jue Wang , Mei Hong , Chengxian Liu , Liang Wang
Intramolecular carboazidation of N-arylacrylamides with 1-azido-1λ3-benzo[d][1,2]iodaoxol-3(1H)-one (the N3-Togni reagent) affording 3-(azidomethyl)indolin-2-ones proceeds at room temperature under visible light irradiation with 2,4,5,6-tetra(carbazol-9-yl)-1,3-dicyanobenzene assistance. The latter provides the formation of azido radicals from the N3-Togni reagent. The investigated substrate scope involves 12 examples.
{"title":"Photocatalytic intramolecular carboazidation of N-arylacrylamides into 3-(azidomethyl)indolin-2-ones","authors":"Jue Wang , Mei Hong , Chengxian Liu , Liang Wang","doi":"10.1016/j.mencom.2024.10.021","DOIUrl":"10.1016/j.mencom.2024.10.021","url":null,"abstract":"<div><div>Intramolecular carboazidation of N-arylacrylamides with 1-azido-1λ<sup>3</sup>-benzo[<em>d</em>][1,2]iodaoxol-3(1<em>H</em>)-one (the N<sub>3</sub>-Togni reagent) affording 3-(azidomethyl)indolin-2-ones proceeds at room temperature under visible light irradiation with 2,4,5,6-tetra(carbazol-9-yl)-1,3-dicyanobenzene assistance. The latter provides the formation of azido radicals from the N<sub>3</sub>-Togni reagent. The investigated substrate scope involves 12 examples.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 834-836"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743927","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}
Pub Date : 2024-11-01DOI: 10.1016/j.mencom.2024.10.037
Anna M. Inshakova , Vasiliy A. Shchelkonogov , Natalya S. Shastina , Andrey V. Chekanov , Olga A. Baranova , Margarita O. Sokolova , Anastasia K. Ivanova , Anatoly I. Fedin , Ella Yu. Solov’eva
To increase the therapeutic effectiveness of antioxidants (lipoic acid and glutathione) and improve their transport to target cells, various methods of modifying its substances are used. In this work, the synthesis of an amide derivative of lipoic acid and glutathione (GSH–LA) is performed, and GSH–LA nanodispersions based on Pluronic F68 are obtained. The most pronounced antioxidant and antiplatelet effects are exhibited by nanoparticles containing GSH–LA at the maximum tested concentration.
{"title":"Antioxidant and antiplatelet effect of nanodispersions with conjugate of glutathione and lipoic acid","authors":"Anna M. Inshakova , Vasiliy A. Shchelkonogov , Natalya S. Shastina , Andrey V. Chekanov , Olga A. Baranova , Margarita O. Sokolova , Anastasia K. Ivanova , Anatoly I. Fedin , Ella Yu. Solov’eva","doi":"10.1016/j.mencom.2024.10.037","DOIUrl":"10.1016/j.mencom.2024.10.037","url":null,"abstract":"<div><div>To increase the therapeutic effectiveness of antioxidants (lipoic acid and glutathione) and improve their transport to target cells, various methods of modifying its substances are used. In this work, the synthesis of an amide derivative of lipoic acid and glutathione (GSH–LA) is performed, and GSH–LA nanodispersions based on Pluronic F68 are obtained. The most pronounced antioxidant and antiplatelet effects are exhibited by nanoparticles containing GSH–LA at the maximum tested concentration.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 887-889"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743930","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}
Pub Date : 2024-11-01DOI: 10.1016/j.mencom.2024.10.016
Kirill V. Zaitsev, Andrei D. Trubachev, Victor A. Tafeenko, Yurii F. Oprunenko
The synthesis and molecular structure of the triazole- containing organodigermane [(4,1-BnC2HN3)Ph2Ge]2 (C2HN3 is 1,2,3-triazole-4,1-diyl) obtained under various conditions of the copper(i)–azide/alkyne cycloaddition are reported. Effective σ,π-conjugation in the compound between Ge–Ge, aryl and heterocyclic groups was established. The optical properties (absorption and fluorescence) of the digermane in MeCN and MeCN/H2O were evaluated, indicating the influence of the solvent.
{"title":"Bis(triazole) derivatives of organodigermanes: synthesis, structure, and properties","authors":"Kirill V. Zaitsev, Andrei D. Trubachev, Victor A. Tafeenko, Yurii F. Oprunenko","doi":"10.1016/j.mencom.2024.10.016","DOIUrl":"10.1016/j.mencom.2024.10.016","url":null,"abstract":"<div><div>The synthesis and molecular structure of the triazole- containing organodigermane [(4,1-BnC<sub>2</sub>HN<sub>3</sub>)Ph<sub>2</sub>Ge]<sub>2</sub> (C<sub>2</sub>HN<sub>3</sub> is 1,2,3-triazole-4,1-diyl) obtained under various conditions of the copper(i)–azide/alkyne cycloaddition are reported. Effective σ,π-conjugation in the compound between Ge–Ge, aryl and heterocyclic groups was established. The optical properties (absorption and fluorescence) of the digermane in MeCN and MeCN/H<sub>2</sub>O were evaluated, indicating the influence of the solvent.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 819-821"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743817","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}
Pub Date : 2024-11-01DOI: 10.1016/j.mencom.2024.10.020
Ivan V. Smirnov , Oleg I. Afanasyev , Klim O. Biriukov , Maria I. Godovikova , Denis A. Chusov
Arene manganese π-complex was applied as a catalyst for the reductive Knoevenagel condensation. Syngas was used as a selective synergistic reducing agent providing the possibility to use 3d metal-based catalyst in such process. Demonstrated substrate scope indicates a high potential for this reaction in a medicinal chemistry.
{"title":"Mn-catalyzed syngas-assisted reductive Knoevenagel condensation","authors":"Ivan V. Smirnov , Oleg I. Afanasyev , Klim O. Biriukov , Maria I. Godovikova , Denis A. Chusov","doi":"10.1016/j.mencom.2024.10.020","DOIUrl":"10.1016/j.mencom.2024.10.020","url":null,"abstract":"<div><div>Arene manganese π-complex was applied as a catalyst for the reductive Knoevenagel condensation. Syngas was used as a selective synergistic reducing agent providing the possibility to use 3d metal-based catalyst in such process. Demonstrated substrate scope indicates a high potential for this reaction in a medicinal chemistry.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 831-833"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743829","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}
Pub Date : 2024-11-01DOI: 10.1016/j.mencom.2024.10.031
Elena Yu. Schmidt, Natal’ya A. Lobanova, Inna V. Tatarinova, Igor A. Ushakov, Boris A. Trofimov
Benzonitriles react with acetylene gas (12–14 °C, 15 min) in the KOBut/DMSO/THF system to afford 2-aryl-3-ethynyl-4-aroyl-5-methylpyrroles and arylaminoacroleins that result from self-organization (in the presence of trace water) of two molecules of benzonitrile with three molecules of acetylene and one molecule of benzonitrile with one molecule of acetylene, respectively.
在KOBut/DMSO/THF体系中，苯并腈与乙炔气体（12-14 °C, 15 min）反应生成2-芳基-3-乙基-4-芳基-5-甲基吡咯和芳基氨基丙烯醛，它们分别由2分子苯并腈与3分子乙炔和1分子苯并腈与1分子乙炔自组织（在微量水存在的情况下）产生。
{"title":"Reaction of benzonitriles with acetylene in the KOBut/DMSO/THF system: self-organization of 2-aryl-3-ethynyl-4-aroyl-5-methylpyrroles and aminoacroleins","authors":"Elena Yu. Schmidt, Natal’ya A. Lobanova, Inna V. Tatarinova, Igor A. Ushakov, Boris A. Trofimov","doi":"10.1016/j.mencom.2024.10.031","DOIUrl":"10.1016/j.mencom.2024.10.031","url":null,"abstract":"<div><div>Benzonitriles react with acetylene gas (12–14 °C, 15 min) in the KOBu<sup>t</sup>/DMSO/THF system to afford 2-aryl-3-ethynyl-4-aroyl-5-methylpyrroles and arylaminoacroleins that result from self-organization (in the presence of trace water) of two molecules of benzonitrile with three molecules of acetylene and one molecule of benzonitrile with one molecule of acetylene, respectively.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 6","pages":"Pages 868-870"},"PeriodicalIF":1.8,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142743922","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}
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