Pub Date : 2023-06-02DOI: 10.55959/msu0579-9384-2-2023-64-3-270-277
Аbdurasul A. Samadov, Anna F. Stepnova, Erkin F. Faizullozoda, Alexey N. Kuzmenko, Olga N. Plakhotnaya, Alexander V. Kuzin, Kurbon J. Suyarov, Kholid Ya. Khuseinov
The acid–base properties of 1,2,3-benzotriazole (Bta) at 25 °C and I = 0.1 mol/l KCl were studied by the pH-metric method in an aqueous solution. It has been established that in the strongly acidic region of the solution, one of the two nitrogen atoms of the pyridine type of the Bta triazole rings undergoes protonation, and at high pH values, hydrogen abstraction occurs from the NH fragment of the molecule. The obtained values of the protonization constants of 1,2,3-benzotriazole are: log K1 = 8.27 and log K2 = 0.65. Using the potential of a silver electrode, the equilibria of silver(I) complexation with 1,2,3-benzotriazole were studied. The data obtained indicate that Ag+replaces the hydrogen ions of the ligand molecule and forms complexes of the following composition AgBta and AgBta2– with stability constants equal to log β1 = 8.50 (AgBta) and logβ2 = 12.65 (AgBta2–), respectively.
{"title":"COMPLEX FORMATION OF SILVER(I) WITH 1,2,3-BENZOTRIAZOLE. PROTONIZATION CONSTANTS OF 1,2,3-BENZOTRIAZOLE","authors":"Аbdurasul A. Samadov, Anna F. Stepnova, Erkin F. Faizullozoda, Alexey N. Kuzmenko, Olga N. Plakhotnaya, Alexander V. Kuzin, Kurbon J. Suyarov, Kholid Ya. Khuseinov","doi":"10.55959/msu0579-9384-2-2023-64-3-270-277","DOIUrl":"https://doi.org/10.55959/msu0579-9384-2-2023-64-3-270-277","url":null,"abstract":"The acid–base properties of 1,2,3-benzotriazole (Bta) at 25 °C and I = 0.1 mol/l KCl were studied by the pH-metric method in an aqueous solution. It has been established that in the strongly acidic region of the solution, one of the two nitrogen atoms of the pyridine type of the Bta triazole rings undergoes protonation, and at high pH values, hydrogen abstraction occurs from the NH fragment of the molecule. The obtained values of the protonization constants of 1,2,3-benzotriazole are: log K1 = 8.27 and log K2 = 0.65. Using the potential of a silver electrode, the equilibria of silver(I) complexation with 1,2,3-benzotriazole were studied. The data obtained indicate that Ag+replaces the hydrogen ions of the ligand molecule and forms complexes of the following composition AgBta and AgBta2– with stability constants equal to log β1 = 8.50 (AgBta) and logβ2 = 12.65 (AgBta2–), respectively.","PeriodicalId":23660,"journal":{"name":"Vestnik Moskovskogo Universiteta Seriya 2 Khimiya","volume":"28 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136000524","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}
Pub Date : 2023-06-02DOI: 10.55959/msu0579-9384-2-2023-64-3-245-255
Natalia Yu. Chikurova, Anna O. Shemiakina, Daria S. Kryzhanovskaya, Oleg A. Shpigun, Alla V. Chernobrovkina
A comparison of 4 amino phases representing 3-aminopropyl silica batches with different amount of grafted functional groups was made. To evaluate the chromatographic properties of the adsorbents, the Tanaka test for hydrophilic stationary phases was used, and the retention of polar substances of various classes in HILIC mode was also studied. It is shown that even small changes in nitrogen content between different batches of 3-aminopropyl silica have a significant effect on the retention of polar analytes. Hydrophilicity of a substrate was shown to have the greatest effect on its chromatographic behavior, and its evaluation using the Tanaka test is the basis for a batch selection either for separation of particular classes of polar substances or for further modification aiming at obtaining new phases.
{"title":"COMPARISON OF THE PROPERTIES OF 3-AMINOPROPYL SILICA WITH DIFFERENT NITROGEN CONTENT IN HILIC MODE","authors":"Natalia Yu. Chikurova, Anna O. Shemiakina, Daria S. Kryzhanovskaya, Oleg A. Shpigun, Alla V. Chernobrovkina","doi":"10.55959/msu0579-9384-2-2023-64-3-245-255","DOIUrl":"https://doi.org/10.55959/msu0579-9384-2-2023-64-3-245-255","url":null,"abstract":"A comparison of 4 amino phases representing 3-aminopropyl silica batches with different amount of grafted functional groups was made. To evaluate the chromatographic properties of the adsorbents, the Tanaka test for hydrophilic stationary phases was used, and the retention of polar substances of various classes in HILIC mode was also studied. It is shown that even small changes in nitrogen content between different batches of 3-aminopropyl silica have a significant effect on the retention of polar analytes. Hydrophilicity of a substrate was shown to have the greatest effect on its chromatographic behavior, and its evaluation using the Tanaka test is the basis for a batch selection either for separation of particular classes of polar substances or for further modification aiming at obtaining new phases.","PeriodicalId":23660,"journal":{"name":"Vestnik Moskovskogo Universiteta Seriya 2 Khimiya","volume":"89 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136001182","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}
Pub Date : 2023-06-02DOI: 10.55959/msu0579-9384-2-2023-64-3-223-237
Alexander M. Banaru, Daria A. Banaru, Sergey M. Aksenov
The article defi nes a group of intermolecular contacts for a monosystemic molecular structure described by one of the crystallographic symmetry groups (space, subperiodic, point) in n-dimensional Euclidean space with unoccupied special positions. The defi nition of a monoid of contacts for a polysystemic molecular structure is given. Crisp and fuzzy Cayley graphs of groups and monoids of contacts are constructed. Some examples of crystal structures are considered.
{"title":"GROUPOID OF INTERMOLECULAR CONTACTS AND ITS FUZZY CAYLEY GRAPH","authors":"Alexander M. Banaru, Daria A. Banaru, Sergey M. Aksenov","doi":"10.55959/msu0579-9384-2-2023-64-3-223-237","DOIUrl":"https://doi.org/10.55959/msu0579-9384-2-2023-64-3-223-237","url":null,"abstract":"The article defi nes a group of intermolecular contacts for a monosystemic molecular structure described by one of the crystallographic symmetry groups (space, subperiodic, point) in n-dimensional Euclidean space with unoccupied special positions. The defi nition of a monoid of contacts for a polysystemic molecular structure is given. Crisp and fuzzy Cayley graphs of groups and monoids of contacts are constructed. Some examples of crystal structures are considered.","PeriodicalId":23660,"journal":{"name":"Vestnik Moskovskogo Universiteta Seriya 2 Khimiya","volume":"7 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135912564","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}
Pub Date : 2023-06-02DOI: 10.55959/msu0579-9384-2-2023-64-3-265-269
Vladislava A. Pigareva, Anastasia V. Bolshakova, Andrey V. Sybachin
In this work, the morphology and stability of coatings formed from polydiallyldimethylammonium chloride, as well as its complex with sodium polystyrenesulfonate, on the surface of glass and polycarbonate were studied. It has been established that the modifi cation of a polycation with a polyanion makes it possible to increase the resistance of the formed coatings to washing off with water, ensuring the creation of effective antibacterial coatings on various surfaces.
{"title":"ATOMIC FORCE MICROSCOPY OF ANTIBACTERIAL COATINGS PRODUCED FROM POLYCATION AND ITS WATER-SOLUBLE COMPLEX WITH POLYANION","authors":"Vladislava A. Pigareva, Anastasia V. Bolshakova, Andrey V. Sybachin","doi":"10.55959/msu0579-9384-2-2023-64-3-265-269","DOIUrl":"https://doi.org/10.55959/msu0579-9384-2-2023-64-3-265-269","url":null,"abstract":"In this work, the morphology and stability of coatings formed from polydiallyldimethylammonium chloride, as well as its complex with sodium polystyrenesulfonate, on the surface of glass and polycarbonate were studied. It has been established that the modifi cation of a polycation with a polyanion makes it possible to increase the resistance of the formed coatings to washing off with water, ensuring the creation of effective antibacterial coatings on various surfaces.","PeriodicalId":23660,"journal":{"name":"Vestnik Moskovskogo Universiteta Seriya 2 Khimiya","volume":"7 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136000532","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}
Pub Date : 2023-06-02DOI: 10.55959/msu0579-9384-2-2023-64-3-238-244
Daria A. Pomogailo, Oleg I. Gromov, Vladimir I. Pergushov, Ivan D. Sorokin, Mikhail Ya. Melnikov
The nature of radical cations stabilized in irradiated frozen 1,3-butadiene diepoxide/CF3CCl3 solutions was determined via low-temperature UV/Vis spectroscopy, electron paramagnetic resonance spectroscopy, and quantum chemistry. It was found that the cyclic radical cations yielded as radiolysis products undergo C—C bond cleavage in both oxirane cycles under the action of light with further elimination of molecular formaldehyde resulting in distonic CH2OC+CH2 radical cations.
{"title":"PHOTOTRANSFORMATIONS OF 1,3-BUTADIENE DIEPOXIDE RADICAL CATIONS IN CF3ССl3 AT 77 K","authors":"Daria A. Pomogailo, Oleg I. Gromov, Vladimir I. Pergushov, Ivan D. Sorokin, Mikhail Ya. Melnikov","doi":"10.55959/msu0579-9384-2-2023-64-3-238-244","DOIUrl":"https://doi.org/10.55959/msu0579-9384-2-2023-64-3-238-244","url":null,"abstract":"The nature of radical cations stabilized in irradiated frozen 1,3-butadiene diepoxide/CF3CCl3 solutions was determined via low-temperature UV/Vis spectroscopy, electron paramagnetic resonance spectroscopy, and quantum chemistry. It was found that the cyclic radical cations yielded as radiolysis products undergo C—C bond cleavage in both oxirane cycles under the action of light with further elimination of molecular formaldehyde resulting in distonic CH2OC+CH2 radical cations.","PeriodicalId":23660,"journal":{"name":"Vestnik Moskovskogo Universiteta Seriya 2 Khimiya","volume":"24 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136001486","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}
Pub Date : 2023-06-01DOI: 10.55959/msu0579-9384-2-2023-64-1-60-65
GEORGY V. LISICHKIN
In accordance with the abiogenic hypothesis of the origin of oil, deposits formed as a result of degassing of the Earth, in particular, due to the interaction of mantle methane and its polycondensation products with elemental sulfur, are thermodynamically open systems. In open systems, self-organization processes are realized and a progressive evolution of the catalyst of the basic reaction occurs, accompanied by an increase in its activity and accumulation in the system. The predominance of vanadium in the trace element composition of sour oils may be due to its catalytic activity in the basic reaction of the formation of C-S bonds.
{"title":"ON A POSSIBLE REASON FOR THE PREDOMINATION OF VANADIUM IN THE MICROELEMENT COMPOSITION OF SULFUROUS OILS","authors":"GEORGY V. LISICHKIN","doi":"10.55959/msu0579-9384-2-2023-64-1-60-65","DOIUrl":"https://doi.org/10.55959/msu0579-9384-2-2023-64-1-60-65","url":null,"abstract":"In accordance with the abiogenic hypothesis of the origin of oil, deposits formed as a result of degassing of the Earth, in particular, due to the interaction of mantle methane and its polycondensation products with elemental sulfur, are thermodynamically open systems. In open systems, self-organization processes are realized and a progressive evolution of the catalyst of the basic reaction occurs, accompanied by an increase in its activity and accumulation in the system. The predominance of vanadium in the trace element composition of sour oils may be due to its catalytic activity in the basic reaction of the formation of C-S bonds.","PeriodicalId":23660,"journal":{"name":"Vestnik Moskovskogo Universiteta Seriya 2 Khimiya","volume":"103 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":"135673780","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}
Pub Date : 2023-06-01DOI: 10.55959/msu0579-9384-2-2023-64-2-178-186
OLGA G. KOROTKOVA, ALEXANDRA M. ROZHKOVA, VALERY Y. KISLITSIN, OLGA A. SINITSYNA, YURI A. DENISENKO, MARIA A. MAROCHKINA, IVAN N. ZOROV, IGOR A. SHASHKOV, AIDAR D. SATRUTDINOV, ARKADY P. SINITSYN
New recombinant strains of Penicillium verruculosum have been created with a high level of expression of homologous endo-β-1,4-glucanase II and heterologous phytase A A. niger, as well as heterologous endo-1,4-β-xylanase E P. canescens and phytase A A. niger, allowing to obtain highly active feed enzyme preparations (AF) capable of simultaneously signi cantly reducing viscosity non-starch polysaccharides, as well as increase the bioavailability of phosphorus and minerals of grain-based feed and, thus, increase the digestibility of nutrients of agricultural animal and poultry feed. Speci c AF activities for speci c substrates (xylanau, β-glucan, phytate) were studied, the qualitative and quantitative component composition of new AF was determined. On the basis of a new enzyme preparation containing homologous endo-β-1,4-glucanase II and heterologous phytase A A. niger, a recipient strain ∆nia D - was obtained, into which heterologous endo-1,4-β-xylanase E P. canescens was successfully cloned and, thus, a promising producer of three target enzymes was obtained simultaneously.
构建了新的疣状青霉重组菌株，高水平表达同源内切-β-1,4-葡聚糖酶II和外源植酸酶a . a . niger，以及外源内切-1,4-β-木聚糖酶E . P. canescens和植酸酶a . a . niger，从而获得能同时显著降低黏度非淀粉多糖的高活性饲料酶制剂(AF)。以及提高谷物饲料中磷和矿物质的生物利用度，从而提高农业动物和家禽饲料中营养物质的消化率。研究了AF对特定底物(木聚糖、β-葡聚糖、植酸盐)的特异性活性，确定了新AF的定性和定量成分组成。以含有同源内切-β-1,4-葡聚糖酶II和外源植酸酶a . a . niger的新酶制剂为基础，获得了一株受体菌株∆nia D -，成功克隆了外源内切-1,4-β-木聚糖酶E . P. canescens，从而获得了同时产生三种靶酶的良好途径。
{"title":"NEW FEED ENZYME PREPARATIONS FOR THE DESTRUCTION OF NON-STARCH POLYSACCHARIDES AND PHYTATES","authors":"OLGA G. KOROTKOVA, ALEXANDRA M. ROZHKOVA, VALERY Y. KISLITSIN, OLGA A. SINITSYNA, YURI A. DENISENKO, MARIA A. MAROCHKINA, IVAN N. ZOROV, IGOR A. SHASHKOV, AIDAR D. SATRUTDINOV, ARKADY P. SINITSYN","doi":"10.55959/msu0579-9384-2-2023-64-2-178-186","DOIUrl":"https://doi.org/10.55959/msu0579-9384-2-2023-64-2-178-186","url":null,"abstract":"New recombinant strains of Penicillium verruculosum have been created with a high level of expression of homologous endo-β-1,4-glucanase II and heterologous phytase A A. niger, as well as heterologous endo-1,4-β-xylanase E P. canescens and phytase A A. niger, allowing to obtain highly active feed enzyme preparations (AF) capable of simultaneously signi cantly reducing viscosity non-starch polysaccharides, as well as increase the bioavailability of phosphorus and minerals of grain-based feed and, thus, increase the digestibility of nutrients of agricultural animal and poultry feed. Speci c AF activities for speci c substrates (xylanau, β-glucan, phytate) were studied, the qualitative and quantitative component composition of new AF was determined. On the basis of a new enzyme preparation containing homologous endo-β-1,4-glucanase II and heterologous phytase A A. niger, a recipient strain ∆nia D - was obtained, into which heterologous endo-1,4-β-xylanase E P. canescens was successfully cloned and, thus, a promising producer of three target enzymes was obtained simultaneously.","PeriodicalId":23660,"journal":{"name":"Vestnik Moskovskogo Universiteta Seriya 2 Khimiya","volume":"10 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":"135727916","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}
Pub Date : 2023-06-01DOI: 10.55959/msu0579-9384-2-2023-64-2-203-211
VITALY G. GRIGORENKO, IRINA P. ANDREEVA, ELIZAVETA A. MELNICHUK, PAVEL A. LEVASHOV
E. coli strains have been created as producers of recombinant β1-adreno-receptor epitopes as part of chimeric proteins. The corresponding epitope sequences are located in the C-terminal region of the human heart fatty acid binding protein (hH-FABP) and separated from it by a linker sequence (Gly4Ser)3. A solid-phase enzyme-linked immunosorbent assay (ELISA) for detection of autoantibodies against β1-adrenergic receptor in human blood serum based on a recombinant epitope has been developed. Blood sera of patients (N = 76) with various diagnoses of cardiopathologies and other diseases were analyzed. In some patients with a con rmed diagnosis of cardiovascular diseases, a signi cantly increased level of autoantibodies to β1-adrenergic receptor was detected, in most cases those with a diagnosis of acute myocardial infarction.
{"title":"ENZYME-LINKED IMMUNOSORBENT ASSAY OF AUTOANTIBODIES AGAINST HUMAN β1-ADRENERGIC RECEPTOR USING RECOMBINANT ANTIGENS","authors":"VITALY G. GRIGORENKO, IRINA P. ANDREEVA, ELIZAVETA A. MELNICHUK, PAVEL A. LEVASHOV","doi":"10.55959/msu0579-9384-2-2023-64-2-203-211","DOIUrl":"https://doi.org/10.55959/msu0579-9384-2-2023-64-2-203-211","url":null,"abstract":"E. coli strains have been created as producers of recombinant β1-adreno-receptor epitopes as part of chimeric proteins. The corresponding epitope sequences are located in the C-terminal region of the human heart fatty acid binding protein (hH-FABP) and separated from it by a linker sequence (Gly4Ser)3. A solid-phase enzyme-linked immunosorbent assay (ELISA) for detection of autoantibodies against β1-adrenergic receptor in human blood serum based on a recombinant epitope has been developed. Blood sera of patients (N = 76) with various diagnoses of cardiopathologies and other diseases were analyzed. In some patients with a con rmed diagnosis of cardiovascular diseases, a signi cantly increased level of autoantibodies to β1-adrenergic receptor was detected, in most cases those with a diagnosis of acute myocardial infarction.","PeriodicalId":23660,"journal":{"name":"Vestnik Moskovskogo Universiteta Seriya 2 Khimiya","volume":"2 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":"135721146","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}
Pub Date : 2023-06-01DOI: 10.55959/msu0579-9384-2-2023-64-2-187-194
MARGARITA S. STIAZHKINA, ULYANA A. BUDANOVA, YURI L. SEBYAKIN
Peptidomimetics are small molecules that are able to mimic the functional and structural features of peptides. The application of rational design during the development process allows their use as effective antibacterial agents with improved pharma-cokinetic properties. In this work, we have constructed a series of cationic amphiphiles based on the alkyl-indole derivative of L-serine, differing in amino acid composition in the polar block and have potential antimicrobial activity. A universal preparation scheme has been developed, which makes it possible to obtain target compounds in quantities necessary for further study of biological properties. Based on the analysis of antimicrobial activity, it was found that structures with a higher lipophilicity value and a smaller polar block volume demonstrate the best results.
{"title":"ALKYL-INDOLE DERIVATIVES OF UNNATURAL TETRAPEPTIDES: SYNTHESIS AND EVALUATION OF BIOLOGICAL ACTIVITY","authors":"MARGARITA S. STIAZHKINA, ULYANA A. BUDANOVA, YURI L. SEBYAKIN","doi":"10.55959/msu0579-9384-2-2023-64-2-187-194","DOIUrl":"https://doi.org/10.55959/msu0579-9384-2-2023-64-2-187-194","url":null,"abstract":"Peptidomimetics are small molecules that are able to mimic the functional and structural features of peptides. The application of rational design during the development process allows their use as effective antibacterial agents with improved pharma-cokinetic properties. In this work, we have constructed a series of cationic amphiphiles based on the alkyl-indole derivative of L-serine, differing in amino acid composition in the polar block and have potential antimicrobial activity. A universal preparation scheme has been developed, which makes it possible to obtain target compounds in quantities necessary for further study of biological properties. Based on the analysis of antimicrobial activity, it was found that structures with a higher lipophilicity value and a smaller polar block volume demonstrate the best results.","PeriodicalId":23660,"journal":{"name":"Vestnik Moskovskogo Universiteta Seriya 2 Khimiya","volume":"67 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":"135722771","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}
Pub Date : 2023-06-01DOI: 10.55959/msu0579-9384-2-2023-64-2-130-140
ANASTASIA YU. MIKHAILOVA, ULYANA A. BUDANOVA, SEBYAKIN YURII L.
Low molecular weight RGD peptides and RGD mimetics are widely studied as ligands targeting the corresponding receptor in the diagnosis and therapy of cancer, as well as in the eld of bone tissue regeneration. Some of them are undergoing preclinical trials. The aim of this work is to select optimal variants of the ligand structure based on an aliphatic RGD mimetic. By methods of molecular modeling (“blind” docking and active site docking), the most advantageous constructions for the formation of a stable complex with the integrin αVβ3 were determined. A scheme was developed and the synthesis of two lipotripeptides Gnd-GABA-Gly-Asp(C16)2, Gnd-β-Ala-Gly-As-p(C16)2 with the potential ability to inhibit this receptor on the surface of tumor tissues was carried out.
低分子量RGD肽和RGD模拟物作为靶向相应受体的配体，在癌症的诊断和治疗以及骨组织再生领域得到了广泛的研究。其中一些正在进行临床前试验。这项工作的目的是选择基于脂肪族RGD模拟的配体结构的最佳变体。通过分子模拟(“盲对接”和活性位点对接)的方法，确定了与整合素αVβ3形成稳定配合物的最有利结构。我们提出了一种方案，并在肿瘤组织表面合成了两种具有潜在抑制该受体能力的脂三肽Gnd- gaba - gly - asp (C16)2, Gnd-β-Ala-Gly-As-p(C16)2。
{"title":"MODELING OF THE INTERACTION OF LOW MOLECULAR WEIGHT TARGETING LIGANDS AND SYNTHESIS OF LIPOTRIPEPTIDES WITH POTENTIAL INHIBITORY ABILITY AGAINST INTEGRIN αVβ3","authors":"ANASTASIA YU. MIKHAILOVA, ULYANA A. BUDANOVA, SEBYAKIN YURII L.","doi":"10.55959/msu0579-9384-2-2023-64-2-130-140","DOIUrl":"https://doi.org/10.55959/msu0579-9384-2-2023-64-2-130-140","url":null,"abstract":"Low molecular weight RGD peptides and RGD mimetics are widely studied as ligands targeting the corresponding receptor in the diagnosis and therapy of cancer, as well as in the eld of bone tissue regeneration. Some of them are undergoing preclinical trials. The aim of this work is to select optimal variants of the ligand structure based on an aliphatic RGD mimetic. By methods of molecular modeling (“blind” docking and active site docking), the most advantageous constructions for the formation of a stable complex with the integrin αVβ3 were determined. A scheme was developed and the synthesis of two lipotripeptides Gnd-GABA-Gly-Asp(C16)2, Gnd-β-Ala-Gly-As-p(C16)2 with the potential ability to inhibit this receptor on the surface of tumor tissues was carried out.","PeriodicalId":23660,"journal":{"name":"Vestnik Moskovskogo Universiteta Seriya 2 Khimiya","volume":"68 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":"135727275","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}
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