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Synthesis Lectures on Algorithms and Software in Engineering
Number of Followers: 2  Subscription journalISSN (Print) 1938-1727 - ISSN (Online) 1938-1735 Published by Morgan and Claypool  [38 journals]
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- Optimization of headspace solid-phase microextraction of volatile organic
compounds from dry soil samples by porous coatings using COMSOL
Multiphysics
Open Access Article-
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Authors: Bulat Kenessov, Anel A. Kapar
Pages: 4 - 12
Abstract: Headspace solid-phase microextraction (HSSPME) is one of the simplest and cost-efficient sample preparation approaches for determination of volatile organic compounds (VOCs) in soil. This study was aimed at the development of the model for numerical optimization of HSSPME of volatile organic compounds from dry soil samples by porous coatings using COMSOL Multiphysics (CMP). ‘Transport of Diluted Species in Porous Medium’ physics was used for modeling. Effect of sample mass, pressure, fiber-headspace and soil-headspace distribution constants on extraction profiles and time of 95% equilibrium has been studied using the developed model. Equilibrium extraction under atmospheric pressure (1 atm) can take up to 97 min, while under vacuum (0.0313 atm) – 2.3 min. Equilibration time under vacuum was 42-43 times lower than under 1 atm at all studied distribution constants and sample masses. The developed model was modified for optimization of pre-incubation time using ‘Transport of Diluted Species’ physics. According to the obtained plots, 95% equilibration time can reach 13.3 min and depends on both sample mass and soil-headspace distribution constant of the analyte. The developed model can be recommended for optimization of pressure, preincubation and extraction time when fiber-headspace and soil-headspace distribution constants, soil porosity and density are known.
PubDate: 2022-10-19
DOI: 10.15328/cb1300
Issue No: Vol. 107, No. 4 (2022)
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- In silico drug-likeness, biological activity and toxicity prediction of
new 3,5-bis(hydroxymethyl)tetrahydro-4H-pyran-4-one derivatives
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Authors: Elmira M. Yergaliyeva, Kulzada B. Bazhykova, Santanat B. Abeuova, Vladimir V. Vazhev, Peter Langer
Pages: 14 - 20
Abstract: This paper presents the results of predicting drug-likeness, biological activity, and toxicity for 8 new derivatives of 3,5-bis(hydroxymethyl)tetrahydro-4H-pyran-4-one using bioinformatic methods. The physicochemical and pharmacokinetic parameters of the studied compounds were determined, in silico screening for biological activity and prediction of their toxicity were carried out. Physicochemical and pharmacokinetic parameters were evaluated using the Molinspiration Cheminformatics service. It was found that compounds 1–11 corresponded to Lipinski’s rule for drug-like compounds. As predicted in Molinspiration, compound 4 exhibits significant biological activity as a possible enzyme inhibitor and G-protein coupled receptor ligand. Compound 6 is active as an ion channel modulator. Virtual PASS screening identified compounds with potential antidiabetic activity (1–3, 5–8) and activity in the treatment of phobic disorders and dementias (1–5, 7, 8, 11). Compound 1 can potentially act as a substrate for CYP2H, and inhibitors of enzymes of the peptidase group are 1, 3, 4, 6, 7, 11. As a result of QSAR prediction based on LD50 values calculated in ProTox-II, compound 10 belongs to class 6; compounds 1–3, 5 and 8 belong to the 5th class of toxicity; compounds 6 and 9 belong to the 4th class. Compound 4 belongs to class 3. Compounds 1–9 do not exhibit the toxicities shown in the ProTox-II models. Compounds 10 and 11 may be carcinogenic.
PubDate: 2022-12-03
DOI: 10.15328/cb1272
Issue No: Vol. 107, No. 4 (2022)
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- Synthesis of donor-acceptor compounds based on azulene
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Authors: Nurlan Merkhatuly, Amantay N. Iskanderov, Saltanat K. Zhokizhanova, Bibizhan B. Erniyazova
Pages: 22 - 28
Abstract: At present, non-benzenoid aromatic hydrocarbons are widely used as precursors for the synthesis of new materials with useful electronic properties. In particular, the non-alternative aromatic hydrocarbon azulen with a unique dipole structure and a tendency to form stabilized radical ions should be predetermined as a building block for obtaining new π-conjugated systems with interesting optoelectronic properties. This article discusses the directed synthesis and study of optical properties of new donor-acceptor compounds based on azulene. It was shown that for the synthesis of donor-acceptor phenylketone azulenes, the reaction of directed (to positions С1 and С3) acylation with benzoyl chloride in the presence of Li2MnCl4 in tetrahydrofuran was used for the first time as a key step. It was found that push-pull phenyldicyanovinyl azulenes obtained by Knoevenagel condensation of azulenylketones with malononitrile flow easily (with an increase in the yield of end products) in the presence of pyridine in dimethyl sulfoxide. Electron UV-visible spectra of phenyldicyanovinyl azulene compounds showed strong absorption bands in the visible region (λmax = 452 and 434 nm) caused by intense intramolecular charge transfer between the donor azulene ring and the acceptor phenyldicyanovinyl group.
PubDate: 2022-12-03
DOI: 10.15328/cb1299
Issue No: Vol. 107, No. 4 (2022)
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- Structural and mechanical properties of gelatin composite films
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Authors: Gulzhan Ye. Yerlan, Bakyt B. Tyussyupova, Sagdat M. Tazhibayeva, Kuanyshbek B. Musabekov, Nadezhda G. Balabushevich
Pages: 30 - 39
Abstract: The deformation properties, elastic modulus and strength of gelatin films with chitosan, citric acid and L-glutamic acid were studied. According to the results of the study, it was found that the addition of chitosan, citric and L-glutamic acid increases the strength and elasticity modulus of gelatin films. Assessment of the pH effect on the gelatin - chitosan, gelatin - citric acid and gelatin - L-glutamic acid systems provide a representation of their changes in these media. It is assumed that gelatin with L-glutamic acid forms a strong structure at low pH and withstands the conditions of the acidic environment of the stomach, while in an alkaline environment the structural and mechanical characteristics of this system decrease, creating favorable conditions for the release of encapsulated insulin in the intestinal phase. The changes of the physicochemical, structural and mechanical properties of the films under simulated gastrointestinal conditions (pH = 1.0; 4.01; 6.86; 9.18) were determined by IR spectroscopy. The observability of the bands of С-Н, С-ОН, С=O, C-N, N-H, СН(NH2), CH2OH groups in the infrared spectra of films in various pH media is associated with an increase of intermolecular hydrogen bonds and the formation of associative structures.
PubDate: 2022-12-03
DOI: 10.15328/cb1267
Issue No: Vol. 107, No. 4 (2022)
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