Vestnik Moskovskogo Universiteta Seriya 2 Khimiya最新文献_第4页

QSAR ANALYSIS OF HDAC6 INHIBITORS hdac6抑制剂的Qsar分析

Vestnik Moskovskogo Universiteta Seriya 2 Khimiya Pub Date : 2023-06-01 DOI: 10.55959/msu0579-9384-2-2023-64-1-35-48

OLEG V. TINKOV, VENIAMIN YU. GRIGOREV, LYUDMILA D. GRIGOREVA

{"title":"QSAR ANALYSIS OF HDAC6 INHIBITORS","authors":"OLEG V. TINKOV, VENIAMIN YU. GRIGOREV, LYUDMILA D. GRIGOREVA","doi":"10.55959/msu0579-9384-2-2023-64-1-35-48","DOIUrl":"https://doi.org/10.55959/msu0579-9384-2-2023-64-1-35-48","url":null,"abstract":"Histone deacetylase inhibitors are the most important class of drugs for the treatment of oncologies and other diseases due to their effect on cell growth, differentiation and apoptosis. Among the known eighteen histone deacetylases, Histone deacetylase 6 (HDAC6), which is involved in oncogenesis, cell survival, and cancer cell metastasis, is of high importance. Using 2D molecular descriptors RDKit, simplex descriptors, as well as methods of Random Forest (RF), Gradient Boosting (GBM), Support vectors (SVM), a number of adequate classi cation models of Quantitative Structure-Activity Relationship (QSAR) are proposed. For the models constructed using simplex descriptors, a structural interpretation was carried out, which made it possible to describe molecular fragments that increase and decrease the activity of HDAC6 inhibitors. The results of the structural interpretation were used for the rational molecular design of potential HDAC6 inhibitors, for which ADMET properties were also evaluated. Models built using 2D RDKit descriptors are freely available on the github platform (https://github.com/ovttiras/HDAC6-inhibitors).","PeriodicalId":23660,"journal":{"name":"Vestnik Moskovskogo Universiteta Seriya 2 Khimiya","volume":"4 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135673788","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}

引用次数: 0

HIGHLY STABLE MUTANT BACTERIAL FORMAT DEHYDROGENASE WITH IMPROVED CATALYTIC PROPERTIES 高度稳定的突变型细菌脱氢酶具有改进的催化性能

Vestnik Moskovskogo Universiteta Seriya 2 Khimiya Pub Date : 2023-06-01 DOI: 10.55959/msu0579-9384-2-2023-64-2-99-111

ANASTASIA A. POMETUN, ANNA A. SHIROKOVA, GALANICHEVA NATALIA P., LEONID A. SHAPOSHNIKOV, DENIS L. ATROSHENKO, EVGENII V. POMETUN, VLADIMIR I. TISHKOV, SVYATOSLAV S. SAVIN

{"title":"HIGHLY STABLE MUTANT BACTERIAL FORMAT DEHYDROGENASE WITH IMPROVED CATALYTIC PROPERTIES","authors":"ANASTASIA A. POMETUN, ANNA A. SHIROKOVA, GALANICHEVA NATALIA P., LEONID A. SHAPOSHNIKOV, DENIS L. ATROSHENKO, EVGENII V. POMETUN, VLADIMIR I. TISHKOV, SVYATOSLAV S. SAVIN","doi":"10.55959/msu0579-9384-2-2023-64-2-99-111","DOIUrl":"https://doi.org/10.55959/msu0579-9384-2-2023-64-2-99-111","url":null,"abstract":"NAD+-dependent formate dehydrogenase (FDH, EC 1.2.1.2) from methylotrophic bacterium Pseudomonas sp.101 (PseFDH) has one of the highest thermal stability among all known enzymes of this group. The introduction of a number of amino acid substitutions into PseFDH made it possible to obtain a multipoint mutant PseFDH SM4S enzyme with even higher temperature and chemical stability. Previously, we showed that the introduction of additional single point replacements S131A, or S160A, or E170D into PseFDH SM4S led to further stabilization of the enzyme. In this work, based on the PseFDH SM4S S131A mutant, new mutant FDHs obtained, in which, compared to PseFDH SM4S, we added double S131A/E170D (M2), triple S131A/S160A/E170D (M3) and quadruple S131A/S160A/ E170D/S145A (PseFDH SM4A M3) amino acids replacements. The new PseFDH mutants were overexpressed in E. coli cells, puri ed and characterized. The S131A/E170D and S131A/S160A/E170D changes provided further improving thermal stability. The introduction of the S145A substitution into PseFDH SM4S M4 leads to a signi cant decrease in KMNAD+ and KMHCOO- while maintaining the catalytic constant at the same level. This mutant form can be successfully used in NADH regeneration systems, as well as for the detection of NAD+ and formate in biological systems.","PeriodicalId":23660,"journal":{"name":"Vestnik Moskovskogo Universiteta Seriya 2 Khimiya","volume":"1 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135726826","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}

引用次数: 0

ADSORPTION OF LYSOZYME ON LIVING CELLS OF ESCHERICHIA COLI AND ITS BACTERIOLYTIC ACTIVITY IN THE PRESENCE OF GLYCINE AND CHARGED AMINO ACIDS 溶菌酶在大肠杆菌活细胞上的吸附及其在甘氨酸和带电氨基酸存在下的溶菌活性

Vestnik Moskovskogo Universiteta Seriya 2 Khimiya Pub Date : 2023-06-01 DOI: 10.55959/msu0579-9384-2-2023-64-2-195-202

NIKOLAY V. RASTRIGA, DARIA A. GASANOVA, PAVEL A. LEVASHOV

引用次数: 0

CRYOFORMATION AND PROPERTIES OF DIOXIDIN/GELATIN SYSTEMS 二氧化素/明胶体系的低温成型及其性能

Vestnik Moskovskogo Universiteta Seriya 2 Khimiya Pub Date : 2023-06-01 DOI: 10.55959/msu0579-9384-2-2023-64-1-11-18

Olga I. Vernaya, Alexey S. Shumilkin, Darya L. Karlova, Anna S. Shevchenko, Alina A. Makeeva, Andrey V. Shabatin, Alexandr M. Semenov, Tatiana I. Shabatina, Mikhai Ya. Melnikov

引用次数: 0

PHYSIOLOGICAL ROLE OF D-AMINO ACIDS AND BIOANALYTICAL POTENTIAL OF D-AMINO ACID OXIDASES d -氨基酸的生理作用及d -氨基酸氧化酶的生物分析潜力

Vestnik Moskovskogo Universiteta Seriya 2 Khimiya Pub Date : 2023-06-01 DOI: 10.55959/msu0579-9384-2-2023-64-2-72-84

Vladimir I. Tishkov, Michail D. Shelomov, Anastaiya A. Pometun, Svyatoslav S. Savin, Denis L. Atroshenko

{"title":"PHYSIOLOGICAL ROLE OF D-AMINO ACIDS AND BIOANALYTICAL POTENTIAL OF D-AMINO ACID OXIDASES","authors":"Vladimir I. Tishkov, Michail D. Shelomov, Anastaiya A. Pometun, Svyatoslav S. Savin, Denis L. Atroshenko","doi":"10.55959/msu0579-9384-2-2023-64-2-72-84","DOIUrl":"https://doi.org/10.55959/msu0579-9384-2-2023-64-2-72-84","url":null,"abstract":"D-amino acid oxidase (DAAO) plays an important role in the functioning of both prokaryotes and eukaryotes. DAAO is increasingly being used in practice, including for the determination of D-amino acids in complex samples, including human tissues and fl uids. There are generally two types of DAAO in all organisms. The fi rst type is an enzyme highly specifi c for D-aspartate and has its own name D-aspartate oxidase (DASPO). DAAO of the second type is characterized by a wide spectrum of substrate specificity, with preference for one or another D-amino acid varying from source to source. The activity of DAAO with a large number of substrates greatly complicates the selective determination of a particular D-amino acid. The problem is often solved by choosing an enzyme that, under the conditions of analysis, has low or no activity with other D-amino acids present in the sample. For the convenience of selecting a particular enzyme, we have collected and analyzed literature data on the catalytic parameters of known DAAOs with the most important D-amino acids. In addition, similar data are presented for novel recombinant DAAOs from the methylotrophic yeast Ogataea parapolymorpha DL-1. Analysis of the data shows that, with the D-amino acid series, the new OpaDASPO and OpaDAAO have the highest catalytic parameters.","PeriodicalId":23660,"journal":{"name":"Vestnik Moskovskogo Universiteta Seriya 2 Khimiya","volume":"20 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135727040","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}

引用次数: 0

TUMOR CELL PANEL WITH CHARACTERIZED EXPRESSION OF PD-L1 FOR PRECLINICAL STUDIES OF ANTICANCER DRUGS AND IMMUNE CHECKPOINT INHIBITORS INTERACTION 肿瘤细胞组pd-l1特征表达用于抗癌药物和免疫检查点抑制剂相互作用的临床前研究

Vestnik Moskovskogo Universiteta Seriya 2 Khimiya Pub Date : 2023-06-01 DOI: 10.55959/msu0579-9384-2-2023-64-1-26-34

T.A. Bogush, A.A. Basharin, A.M. Scherbakov, K.I. Chandran, A.L. Mikhailova, I.P. Romanov, E.A. Bogush, V.S. Kosorukov

引用次数: 0

IDENTIFICATION AND AUTHENTICATION OF COW’S MILK POWDER USING A SMARTPHONE AND CHEMOMETRIC ANALYSIS 利用智能手机和化学计量学分析对奶粉进行识别和认证

Vestnik Moskovskogo Universiteta Seriya 2 Khimiya Pub Date : 2023-06-01 DOI: 10.55959/msu0579-9384-2-2023-64-1-49-59

VASILY G. AMELIN, SHOGAH ZEN ALABDEN CHALAWI, DMITRY S. BOLSHAKOV

引用次数: 0

KINETICS OF THERMOINACTIVATION OF D-AMINO ACID OXIDASE OPADAAO1 FROM THE OGATAEA PARAPOLYMORPHA DL-1 YEAST 副多形虫dl-1酵母d -氨基酸氧化酶opadaao1热失活动力学

Vestnik Moskovskogo Universiteta Seriya 2 Khimiya Pub Date : 2023-06-01 DOI: 10.55959/msu0579-9384-2-2023-64-2-152-162

MARIA K. KOSHKINA, EGOR P. SERGEYEV, TIMOFEY A. FEDOROV, MICHAEL D. SHELOMOV, ANASTASIA A. POMETUN, SVYATOSLAV S. SAVIN, VLADIMIR I. TISHKOV, DENIS L. ATROSHENKO

{"title":"KINETICS OF THERMOINACTIVATION OF D-AMINO ACID OXIDASE OPADAAO1 FROM THE OGATAEA PARAPOLYMORPHA DL-1 YEAST","authors":"MARIA K. KOSHKINA, EGOR P. SERGEYEV, TIMOFEY A. FEDOROV, MICHAEL D. SHELOMOV, ANASTASIA A. POMETUN, SVYATOSLAV S. SAVIN, VLADIMIR I. TISHKOV, DENIS L. ATROSHENKO","doi":"10.55959/msu0579-9384-2-2023-64-2-152-162","DOIUrl":"https://doi.org/10.55959/msu0579-9384-2-2023-64-2-152-162","url":null,"abstract":"Our earlier annotation of genome of the yeast Ogataea parapolymorpha DL-1 made it possible to identify ve genes of potential D-amino acids oxidases. All opadaao1 - opadaao5 genes were cloned and expressed in E. coli. Four OpaDAAO1- OpaDAAO4 enzymes were obtained in highly puri ed form and their catalytic properties were studied. It was found that among all DAAOs described in the literature so far, the enzyme OpaDAAO1 has the highest catalytic constant kcat with D-Ala, which makes it promising for practical applications. However, in addition to good catalytic parameters, effective application of the enzyme in practice requires high stability and knowledge of the inactivation mechanism, including at elevated temperatures. In this work we studied the effect of elevated temperatures on the stability of OpaDAAO1. The enzyme was shown to have high thermal stability in comparison with majority of other D-amino acid oxidases. The kinetics of OpaDAAO1 inactivation at different temperatures, initial concentrations of the enzyme, and in the presence of exogenous FAD were studied. A possible kinetic scheme of inactivation was proposed based on the data obtained.","PeriodicalId":23660,"journal":{"name":"Vestnik Moskovskogo Universiteta Seriya 2 Khimiya","volume":"4 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135777150","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}

引用次数: 0

CHITOSAN NANOPARTICLES - THE DRUG DELIVERY SYSTEM TO THE ANTERIOR SEGMENT OF THE EYE 壳聚糖纳米颗粒——将药物输送到眼睛前段的系统

Vestnik Moskovskogo Universiteta Seriya 2 Khimiya Pub Date : 2023-06-01 DOI: 10.55959/msu0579-9384-2-2023-64-2-141-151

EKATERINA V. POPOVA, VICTORIA E. TIKHOMIROVA, OLGA V. BEZNOS, NATALIA B. CHESNOKOVA, YURI V. GRIGORIEV, OLGA A. KOST

{"title":"CHITOSAN NANOPARTICLES - THE DRUG DELIVERY SYSTEM TO THE ANTERIOR SEGMENT OF THE EYE","authors":"EKATERINA V. POPOVA, VICTORIA E. TIKHOMIROVA, OLGA V. BEZNOS, NATALIA B. CHESNOKOVA, YURI V. GRIGORIEV, OLGA A. KOST","doi":"10.55959/msu0579-9384-2-2023-64-2-141-151","DOIUrl":"https://doi.org/10.55959/msu0579-9384-2-2023-64-2-141-151","url":null,"abstract":"The effectiveness of drug penetration into the inner tissues of the eye is signi cantly limited by the barrier effect of the cornea and by the washing out of a drug with tear uid. To increase the bioavailability of the drug, it was proposed to include the drug in chitosan particles formed by two types of chitosan - 5 kDa chitosan and 72 kDa glycol-chitosan. Chitosan particles with incorporated angiotensin-converting enzyme inhibitor enalaprilat, capable to reduce intraocular pressure, were characterized by dynamic light scattering and scanning electron microscopy. Particles formed by 5 kDa chitosan had an average hydrodynamic diameter of 85-125 nm and a positive ζ-potential of +21±3 mV, while particles formed by 72 kDa glycol-chitosan were 440-480 nm by size and had ζ-potential of +10±2 mV. The percentage of inclusion of enalaprilat in chitosan particles was 25% and 40%, respectively. In vivo experiments have shown that the inclusion of the drug in chitosan particles increased the retention time of enalaprilat in the lacrimal uid of rabbits.","PeriodicalId":23660,"journal":{"name":"Vestnik Moskovskogo Universiteta Seriya 2 Khimiya","volume":"20 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135164753","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}

引用次数: 1

INTERACTION OF COPPER CLUSTERS WITH CHOLESTEROL AND THIO-CHOLESTEROL. NON-EMPIRICAL STUDY 铜簇与胆固醇和硫代胆固醇的相互作用。非实证研究

Vestnik Moskovskogo Universiteta Seriya 2 Khimiya Pub Date : 2023-06-01 DOI: 10.55959/msu0579-9384-2-2023-64-1-19-25

ALEKSANDER YU. ERMILOV, YANA A. GROMOVA, TATIANA I. SHABATINA

引用次数: 0