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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
Pub Date : 2022-12-01 DOI: 10.46991/pysu:b/2022.56.3.185
Z. Papanyan, L. Gabrielyan
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.
本文采用密度泛函理论(DFT)方法对二丙基砜在分离气态状态下的构象和振动进行了分析,并确定了所有稳定的构象、它们的能量和简并度、由玻尔兹曼分布确定的相对居群以及红外光谱。测试了几种DFT方法和基集。结果表明,无论基集大小如何,各种局部和混合DFT泛函(如众所周知的B3LYP)在正确预测分子结构方面完全失败,更不用说红外光谱了。研究发现,只有远程校正杂化密度泛函与适当大小的基集相结合,才能预测非键原子群之间的二面角的正确值,而二面角是构象分析中最重要的坐标。因此,wB97XD/6-311++G(2df,2pd)方法/基集组合在几何形状和红外光谱预测方面都是最佳的方法。对势能面进行了详细的分析,发现在298 K时存在28种不同种群的不同构象,这些构象对模拟红外光谱有显著影响。采用线性标度方程(LSE)拟合方法对波数进行了标定,得到了砜中官能团的理论吸收区与实验吸收区的最佳匹配。此外,在模拟红外光谱的构建中,考虑了各计算模式在半最大值处不同全宽的洛伦兹展宽,得到消光系数,使ε(ν)依赖关系更真实,与实验光谱直接可比。通过与已有的砜类实验文献数据的对比,验证了所得结果的真实性。
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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
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
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.
本工作致力于白芝麻油和黑芝麻油脂肪酸组成的比较研究,以及开发一种相对有效的天然抗氧化剂芝麻醇的分离方法。本研究的目的是通过气相色谱和高效液相色谱法确定所研究油中脂肪酸和游离有机酸含量的比较指标,确定其适用性和进一步推广应用。采用冷压法(压榨室温度为100℃,出油温度≤40℃),确定了食品和医药用优质麻油的最佳工艺条件。在此条件下,原油收率分别为30%和27%。结果表明,成品芝麻油中含有一种高效的天然抗氧化剂芝麻酚(对苯二酚甲酯),含量为0.140 mg/kg,可在室温条件下保存3年以上。压榨芝麻油的提取物含有宝贵的游离有机酸:草酸- 0.017毫克/毫升,苹果酸- 0.02毫克/毫升,富马酸- 0.001毫克/毫升。在此基础上,确定了油脂的脂肪酸组成,并开发了一种相对有效的芝麻原料复合加工方法,以获得高效的天然抗氧化剂芝麻醇。
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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
Pub Date : 2022-08-28 DOI: 10.46991/pysu:b/2022.56.2.175
Ruzanna G. Adamyan, A. Ghukasyan, Astghik V. Poghosyan
In connection with taxonomic study of representatives of the Geraniaceae family of Armenian flora. Usually during the species identification the structure of the root system, life form, leaf morphology, flower structure, inflorescence, carpels structure are taken into account. The karyological research of the genus Geranium growing in Armenian flora has revealed the following: for 8 species we discovered diploid and tetraployid cytoraces. The basic chromosome numbers х = 9, 10, 13, 14 shows up in the genus Geranium.
亚美尼亚天竺葵科植物代表的分类学研究。通常在物种鉴定时要考虑根系结构、生命形态、叶片形态、花结构、花序、心皮结构等。对生长在亚美尼亚的天竺葵属植物进行了核生物学研究,发现其中8种具有二倍体和四倍体细胞体。天竺葵属植物的染色体基本数目为9,10,13,14。
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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
Pub Date : 2022-08-28 DOI: 10.46991/pysu:b/2022.56.2.161
Anush M. Babayan, M. Petrosyan, N. Sahakyan
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.
植物是抗氧化剂的宝贵来源,对人体健康有益。在这方面,黄酮类化合物和其他多酚类化合物得到了最大的关注。研究了不同提取物(乙醇、正己烷、丙酮、氯虫灵和甲醇)的体外抗自由基活性。苦艾草和野生锦绣草。,以亚美尼亚植物群为代表。采用1,1-二苯基-2-苦味酰肼(DPPH)法测定了青蒿提取物的自由基清除活性。其中,香薷甲醇提取物的IC50值最高,为87µg/mL,黄龙提取物的IC50值为98µg/mL。采用AlCl3比色法测定了植物提取物中总黄酮的含量。香薷甲醇提取物总黄酮含量为15.3±0.3 μ QE/mg。采用Folin-Ciocalteu法测定提取物中总酚的含量。香薷和甲醇提取物的总酚类化合物含量分别为55.9±1.7 μg /mg和87.3±1.8 μg /mg。在其他情况下,该参数值低于40 μg /mg。
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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
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
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.
在乳腺癌实验模型中对atp酶进行了初步评价。研究了dmba诱导的乳腺癌大鼠乳腺和肝脏中总atp酶和线粒体atp酶的活性。研究表明,在乳腺癌的发展过程中这些组织的atp酶活性显著增加。同时,在大鼠肝脏中观察到atp酶活性的增加。在用H.alpestre治疗癌症大鼠的情况下,与癌症动物相比,大鼠肝脏匀浆和线粒体中的atp酶活性几乎没有变化。在与化学抑制剂和H.alpestre联合治疗的情况下,使用L-NAME显著降低了atp酶活性,即使与健康动物相比,所获得的值也更低。然而,使用noha后,观察到atp酶活性进一步增加。所获得的结果将允许通过改变能量平衡来评估治疗模型的有效性,并选择进一步的有效剂量,以阐明这些组合模型的影响机制。
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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
Pub Date : 2022-08-28 DOI: 10.46991/pysu:b/2022.56.2.136
M. Shahinyan, M. Mikaelyan, M. Parsadanyan, A. Antonyan
In the present work the interaction of methyl violet (MV) with human serum albumin (HSA) and bovine serum albumin (BSA) has been studied by the UV-denaturation method and the obtained data were compared. The denaturation parameters – denaturation temperature and denaturation interval width, were determined. It was shown that MV, binding to serum albumins, stabilizes their structure. At the same time, the stabilization degree is different. It was also shown that BSA is stabilized more, than HSA, while binding to MV.
本文用紫外变性法研究了甲基紫(MV)与人血清白蛋白(HSA)和牛血清白蛋白(BSA)的相互作用,并对所得数据进行了比较。确定了变性参数——变性温度和变性区间宽度。结果表明,MV与血清白蛋白结合,稳定其结构。同时,稳定化程度不同。结果表明,在与MV结合时,BSA比HSA更稳定。
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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
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
One of the most important problems is to reduce the level of indoor air contamination by micromycete. It is known that houseplants with high phytoncide activity have an antifungal effect. In order to reduce the level of contamination in the air of the office room, $Pelargonium~graveolens$ L'Her. plant and essential oil of Geranium were used. The results of the study showed that the level of air pollution with micromycetes was reduced 3 times when there was a $Pelargonium~graveolens$ plant in the room, and the air contamination is reduced 4 times when there is houseplant combined with Geranium essentiale oil.
其中最重要的问题之一是降低室内空气中微真菌的污染水平。众所周知,具有高杀植物活性的室内植物具有抗真菌作用。为了降低办公室空气中的污染程度,在室内放置了天竺葵。采用天竺葵植物和天竺葵精油。研究结果表明,室内有天竺葵和天竺葵精油组合的室内植物时,空气中微菌的污染程度降低了3倍,室内有天竺葵和天竺葵精油组合的室内植物时,空气中微菌的污染程度降低了4倍。
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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
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
Bacterial collagenolytic proteases have drawn increasing attention due to their essential role in the global nitrogen cycling and their virulent role in some diseases. The inhibition of these enzymes is attractive, as it does not attack the pathogen directly but rather blocks the colonization and infiltration of the host by the clostridia. Optically active non-protein α-amino acids have been screened for their ability to inhibit collagenase of Clostridium histolyticum. Both structure-based drug design approach (modeling) and that of determining enzyme activity in the presence of amino acids have been used to identify low molecular weight inhibitors of collagenase. The compounds able to inhibit collagenase activity have been revealed and IC50 values have been estimated.
细菌溶胶原蛋白酶由于其在全球氮循环中的重要作用和在某些疾病中的毒性作用而引起越来越多的关注。抑制这些酶是有吸引力的,因为它不直接攻击病原体,而是阻止梭菌对宿主的定植和浸润。光活性非蛋白α-氨基酸对溶组织梭菌胶原酶有抑制作用。基于结构的药物设计方法(建模)和确定氨基酸存在下酶活性的方法已被用于鉴定胶原酶的低分子量抑制剂。发现了抑制胶原酶活性的化合物,并估计了IC50值。
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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
Pub Date : 2022-06-30 DOI: 10.46991/pysu:b/2022.56.2.114
A. I. Martiryan, L. Tadevosyan
Continuing previous similar research, the ability of sulfates of elements of the second group – magnesium, calcium and zinc, to produce peroxosolvates, the methods for their preparation, as well as their properties have been studied. It has been shown that these sulfates are able to produce peroxosolvates with different molar ratios: MgSO4‧H2O2, CaSO4‧0.04H2O2, ZnSO4‧0.05H2O2. The authenticity, composition and nature of the obtained peroxosolvates have been elucidated by the methods of X-ray and IR spectroscopy. Quantitative data on the decomposition of hydrogen peroxide in dry peroxosolvates of magnesium and zinc sulfates were calculated.
在前人类似研究的基础上,对第二族元素——镁、钙和锌的硫酸盐生成过溶剂化物的能力、制备方法以及性质进行了研究。结果表明,这些硫酸盐能够生成不同摩尔比的过溶剂化物:MgSO4·H2O2、CaSO4·0.04H2O2、ZnSO4·0.05H2O2。用x射线和红外光谱方法对所得过溶剂化物的真实性、组成和性质进行了鉴定。计算了过氧化氢在干燥的硫酸镁和硫酸锌过氧化物中分解的定量数据。
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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
Pub Date : 2022-06-30 DOI: 10.46991/pysu:b/2022.56.2.108
H. H. Darbinyan, A. Galstyan, H. H. Khachatryan
The interaction of gold (III) with 2-(3-azepan-1-yl)-2-hydroxypropylthioacetic acid has been studied by means of potentiometric titration and amperometric titration methods. It has been shown that the given interaction possesses an oxidation-reduction character with further complex formation. The ratio of interacting substances (oxidizer : reducing agent) is 1:1. A possible scheme of interaction has been also suggested.
用电位滴定法和安培滴定法研究了金(III)与2-(3-氮平-1-基)-2-羟丙基硫乙酸的相互作用。结果表明,该相互作用具有氧化-还原性质,并进一步形成络合物。相互作用物质(氧化剂:还原剂)的比例为1:1。还提出了一种可能的相互作用方案。
{"title":"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","authors":"H. H. Darbinyan, A. Galstyan, H. H. Khachatryan","doi":"10.46991/pysu:b/2022.56.2.108","DOIUrl":"https://doi.org/10.46991/pysu:b/2022.56.2.108","url":null,"abstract":"The interaction of gold (III) with 2-(3-azepan-1-yl)-2-hydroxypropylthioacetic acid has been studied by means of potentiometric titration and amperometric titration methods. It has been shown that the given interaction possesses an oxidation-reduction character with further complex formation. The ratio of interacting substances (oxidizer : reducing agent) is 1:1. A possible scheme of interaction has been also suggested.","PeriodicalId":20692,"journal":{"name":"Proceedings of the YSU B: Chemical and Biological Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2022-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75945559","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
期刊
Proceedings of the YSU B: Chemical and Biological Sciences
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