Proceedings of the YSU B: Chemical and Biological Sciences最新文献_第4页

PREDICTION OF DIPROPYL SULFONE PROPERTIES BY DENSITY FUNCTIONAL THEORY METHODS: CONFORMATIONAL ANALYSIS AND SIMULATED IR SPECTRUM 用密度泛函理论方法预测二丙基砜的性质:构象分析和模拟红外光谱

Proceedings of the YSU B: Chemical and Biological Sciences Pub Date : 2022-12-01 DOI: 10.46991/pysu:b/2022.56.3.185

Z. Papanyan, L. Gabrielyan

{"title":"PREDICTION OF DIPROPYL SULFONE PROPERTIES BY DENSITY FUNCTIONAL THEORY METHODS: CONFORMATIONAL ANALYSIS AND SIMULATED IR SPECTRUM","authors":"Z. Papanyan, L. Gabrielyan","doi":"10.46991/pysu:b/2022.56.3.185","DOIUrl":"https://doi.org/10.46991/pysu:b/2022.56.3.185","url":null,"abstract":"In this work, the conformational and vibrational analysis of dipropyl sulfone in its isolated gaseous state with identification of all stable conformers, their energy and degeneracy, relative population determined by Boltzmann distribution, as well as IR spectra have been performed by density functional theory (DFT) methods. Several DFT methods and basis sets were tested. It was demonstrated that the various local and hybrid DFT functionals such as well-known B3LYP, regardless of the size of basis sets, completely fail in the prediction of correct molecular structures, let alone the IR spectra. It was found that only long-range corrected hybrid density functionals, combined with decently sized basis sets are capable to predict correct values of dihedral angles between non-bonded atomic groups: the most important coordinates in conformational analysis. Thus, wB97XD/6-311++G(2df,2pd) method/basis set combination appears to be the best method for the titled system both in terms of geometry and IR spectra prediction. A detailed analysis of the potential energy surface revealed the existence of 28 distinct conformers with various populations at 298 K, which have significant impact in the simulated IR spectra. The linear scaling equation (LSE) fitting methodology was successfully adopted for the calibration of wavenumbers and achievement of the best match between theoretical and experimental absorption regions of functional groups in sulfones. Moreover, in the construction of the simulated IR spectra, the Lorentzian broadening of each calculated mode with different full widths at half maximum was considered to obtain extinction coefficients, thus more realistic ε(ν) dependency, that is directly comparable with experimental spectra. The authenticity of the results obtained have been verified by comparison with existing experimental literature data on sulfones.","PeriodicalId":20692,"journal":{"name":"Proceedings of the YSU B: Chemical and Biological Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84878956","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

COMPARATIVE STUDY OF FATTY ACID COMPOSITION OF WHITE AND BLACK SESAME OILS AND DEVELOPMENT OF A RELATIVELY EFFICIENT METHOD FOR ISOLATING THE NATURAL ANTIOXIDANT SESAMOL 白芝麻油与黑芝麻油脂肪酸组成的比较研究及天然抗氧化剂芝麻醇的分离方法

Proceedings of the YSU B: Chemical and Biological Sciences Pub Date : 2022-11-28 DOI: 10.46991/pysu:b/2022.56.3.203

A. S. Dadayan, A. S. Poghosyan, S. Ghazaryan, Ella V. Minasyan, A. Hovhannisyan, S. A. Dadayan

{"title":"COMPARATIVE STUDY OF FATTY ACID COMPOSITION OF WHITE AND BLACK SESAME OILS AND DEVELOPMENT OF A RELATIVELY EFFICIENT METHOD FOR ISOLATING THE NATURAL ANTIOXIDANT SESAMOL","authors":"A. S. Dadayan, A. S. Poghosyan, S. Ghazaryan, Ella V. Minasyan, A. Hovhannisyan, S. A. Dadayan","doi":"10.46991/pysu:b/2022.56.3.203","DOIUrl":"https://doi.org/10.46991/pysu:b/2022.56.3.203","url":null,"abstract":"The work is devoted to a comparative study of the fatty acid composition of white and black sesame oils, as well as the development of a relatively effective method for isolating the natural antioxidant sesamol. The purpose of this work was to determine the comparative indicators of the content of fatty and free organic acids in the studied oils by gas and high-performance liquid chromatography, confirm their suitability and further use. The optimal conditions for obtaining high-quality unrefined oil from sesame seeds for the food and pharmaceutical industries were determined by the method of cold pressing (pressing chamber temperature was 100℃, oil outlet temperature was ≤ 40℃). Under these conditions, the oil yield was 30% and 27%, respectively. It was shown that finished sesame seed oils contain a highly effective natural antioxidant sesamol (oxyhydroquinone methyl ester) – 0.140 mg/kg, due to which they can be stored at room conditions for more than 3 years. The extracts of squeezes of sesame oils contain valuable free organic acids: oxalic – 0.017 mg/mL, malic – 0.02 mg/mL, fumaric – 0.001 mg/mL. Based on the research, the fatty acid composition of oils was determined and a relatively effective method for the complex processing of sesame raw materials was developed to obtain a highly effective natural antioxidant sesamol.","PeriodicalId":20692,"journal":{"name":"Proceedings of the YSU B: Chemical and Biological Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91236985","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

MORPHOLOGICAL AND KARYOLOGICAL STUDY OF THE SPECIES OF THE FAMILY $GERANIACEAE$ JUSS. OF ARMENIAN FLORA 天竺葵科天竺葵属植物的形态与核生物学研究。亚美尼亚植物

Proceedings of the YSU B: Chemical and Biological Sciences Pub Date : 2022-08-28 DOI: 10.46991/pysu:b/2022.56.2.175

Ruzanna G. Adamyan, A. Ghukasyan, Astghik V. Poghosyan

引用次数: 0

THE CHEMICAL COMPOSITION AND ANTIOXIDANT PROPERTIES OF SOME SPECIES OF $ARTEMISIA$ GENUS, REPRESENTED IN ARMENIAN FLORA 亚美尼亚植物群中一些青蒿属植物的化学成分和抗氧化性能

Proceedings of the YSU B: Chemical and Biological Sciences Pub Date : 2022-08-28 DOI: 10.46991/pysu:b/2022.56.2.161

Anush M. Babayan, M. Petrosyan, N. Sahakyan

{"title":"THE CHEMICAL COMPOSITION AND ANTIOXIDANT PROPERTIES OF SOME SPECIES OF $ARTEMISIA$ GENUS, REPRESENTED IN ARMENIAN FLORA","authors":"Anush M. Babayan, M. Petrosyan, N. Sahakyan","doi":"10.46991/pysu:b/2022.56.2.161","DOIUrl":"https://doi.org/10.46991/pysu:b/2022.56.2.161","url":null,"abstract":"Plants are valuable sources of antioxidants, which could have beneficial effect on human health. In this respect flavonoids and other polyphenolic compounds have gained the greatest attention. The present study was undertaken to evaluate the in vitro antiradical activity of different extracts (ethanol, hexane, acetone, chlorophorm and methanol) of Artemisia vulgaris L., A. fragrans Willd., A. absinthium L. and A. splendens Willd., represented in Armenian flora. 1,1-diphenyl-2-picrylhydrazyl (DPPH) assay was used to measure the radical scavenging activity of extracts obtained from Artemisia species. A. fragrans methanol and chlorophorm extracts possess the highest antiradical activity with IC50 value of 87 µg/mL and 98 µg/mL, respectively. The total flavonoid content in plant extracts was determined employing AlCl3 colorimetric assay. The content of total flavonoid compounds of A. fragrans methanol extract was 15.3±0.3 μg QE/mg. The Folin–Ciocalteu assay was used to determine the total phenolic content of studied extracts. The contents of total phenolic compounds of A. fragrans chlorophorm and methanol extracts were 55.9±1.7 μg and 87.3±1.8 μg of GAE/mg, respectively. In the other cases this parameter value was lower than 40 μg of GAE/mg indicated.","PeriodicalId":20692,"journal":{"name":"Proceedings of the YSU B: Chemical and Biological Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86044295","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

ALTERATION OF TOTAL AND MITOCHONDRIAL ATPASE ACTIVITY IN THE BREAST AND LIVER IN BREAST CANCER-INDUCED RATS 乳腺癌大鼠乳腺和肝脏总atp酶和线粒体atp酶活性的变化

Proceedings of the YSU B: Chemical and Biological Sciences Pub Date : 2022-08-28 DOI: 10.46991/pysu:b/2022.56.2.151

S. Marutyan, Gayane A. Petrosyan, Anna R. Muradyan, Lilit A. Marutyan, S. Marutyan, N. Avtandilyan

{"title":"ALTERATION OF TOTAL AND MITOCHONDRIAL ATPASE ACTIVITY IN THE BREAST AND LIVER IN BREAST CANCER-INDUCED RATS","authors":"S. Marutyan, Gayane A. Petrosyan, Anna R. Muradyan, Lilit A. Marutyan, S. Marutyan, N. Avtandilyan","doi":"10.46991/pysu:b/2022.56.2.151","DOIUrl":"https://doi.org/10.46991/pysu:b/2022.56.2.151","url":null,"abstract":"A preliminary evaluation of ATPase was performed in an experimental model of breast cancer. Total and mitochondrial ATPase activities were studied in the breast and liver of rats with DMBA-induced breast cancer. It has been shown that during the development of breast cancer in these tissues there is a significant increase in ATPase activity. At the same time, an increase in ATPase activity is seen in the liver of rats. In the case of treatment cancer rats with H.alpestre, there are almost no changes in ATPase activity in rats' liver homogenate and mitochondria compared to cancer animals. In the case of combined treatment with chemical inhibitors and H.alpestre, ATPase activity is significantly reduced with the use of L-NAME, the values obtained are lower even compared to healthy animals. However, with the use of nor-NOHA, a further increase in ATPase activity is observed. The obtained results will allow evaluation of the effectiveness of the therapeutic model by changing the energy balance, and selecting furthermore effective doses, to clarify the mechanisms of influence of these combination models.","PeriodicalId":20692,"journal":{"name":"Proceedings of the YSU B: Chemical and Biological Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85662610","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

COMPARISON OF METHYL VIOLET INTERACTION WITH BOVINE SERUM ALBUMIN AND HUMAN SERUM ALBUMIN BY UV-DENATURATION METHOD 用紫外变性法比较甲基紫与牛血清白蛋白和人血清白蛋白的相互作用

Proceedings of the YSU B: Chemical and Biological Sciences Pub Date : 2022-08-28 DOI: 10.46991/pysu:b/2022.56.2.136

M. Shahinyan, M. Mikaelyan, M. Parsadanyan, A. Antonyan

引用次数: 0

INFLUENCE OF $PELARGONIUM~GRAVEOLENS$ L'HER. ON THE INDOOR AIR MYCOBIOTA 天竺葵对坟墓的影响。室内空气菌群

Proceedings of the YSU B: Chemical and Biological Sciences Pub Date : 2022-08-28 DOI: 10.46991/pysu:b/2022.56.2.169

Astghik V. Poghosyan, Inessa M. Eloyan, Ruzanna G. Adamyan, Aida M. Petrosyan, L. Margaryan, S. Nanagulyan

引用次数: 0

THE INFLUENCE OF NON-PROTEIN AMINO ACIDS AND PEPTIDES ON BACTERIAL COLLAGENASE 非蛋白氨基酸和多肽对细菌胶原酶的影响

Proceedings of the YSU B: Chemical and Biological Sciences Pub Date : 2022-06-30 DOI: 10.46991/pysu:b/2022.56.2.126

A. Sargsyan, Ani J. Karapetyan, L. Hayriyan, A. Hovhannisyan, M. Melkumyan, G. Oganezova, N. Avetisyan, N. Hovhannisyan

引用次数: 0

SYNTHESIS AND STUDY OF PEROXOSOLVATES OF SULFATES OF ELEMENTS OF THE SECOND GROUP 第二族元素硫酸盐过氧化物的合成与研究

Proceedings of the YSU B: Chemical and Biological Sciences Pub Date : 2022-06-30 DOI: 10.46991/pysu:b/2022.56.2.114

A. I. Martiryan, L. Tadevosyan

引用次数: 0

THE STUDY OF THE INTERACTION BETWEEN GOLD (III) AND 2-(3-AZEPAN-1-YL)-2-HYDROXYPROPYLTHIOACETIC ACID BY MEANS OF POTENTIOMETRIC AND AMPEROMETRIC TITRATION METHODS 用电位滴定法和安培滴定法研究金(iii)与2-(3-氮平-1-基)-2-羟丙基硫代乙酸的相互作用

Proceedings of the YSU B: Chemical and Biological Sciences Pub Date : 2022-06-30 DOI: 10.46991/pysu:b/2022.56.2.108

H. H. Darbinyan, A. Galstyan, H. H. Khachatryan

引用次数: 0