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Search results for: MONO-MOLECULAR LAYER
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Synthesis and molecular structure of novel 2-(alkylthio)-4-chloro-N-(4,5-dihydro-5-oxo-1H-1,2,4-triazol-3-yl)-5-methylbenzenesulfonamideswith potential anticancer activity
PublicationOtrzymano 15 nowych związków: 2-(alkilotio)-4-chloro-N-(4,5-dihydro-5-oxo-1H-1,2,4-triazol-3-yl)-5-metylobenzenosulfonamidów, dla których opracowano nową metodę syntezy. Dla jednej pochodnej wyznaczono strukturę rentgenowską. Związek nr 36 wykazuje wysoką aktywność przeciwnowotworową w stosunku do 13 linii komórek nowotworowych o poziomie GI_50 w zakresie stężeń 1,9-3,0 μM.
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Molecular basis of lipopolysaccharide heterogeneity in Escherichia coli: envelope stress-responsive regulators control the incorporation of glycoforms with a third 3-deoxy-α-D-manno-oct-2-ulosonic acid and rhamnose.
PublicationMass spectrometric analyses of lipopolysaccharide (LPS) from isogenic Escherichia coli strains with nonpolar mutations in the waa locus or overexpression of their cognate genes revealed that waaZ and waaS are the structural genes required for the incorporation of the third 3-deoxy-α-D-manno-oct-2-ulosonic acid (Kdo) linked to Kdo disaccharide and rhamnose, respectively. The incorporation of rhamnose requires prior sequential incorporation...
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Theoretical designing of selenium heterocyclic non-fullerene acceptors with enhanced power conversion efficiency for organic solar cells: a DFT/TD-DFT-based prediction and understanding
PublicationIn this study, we have designed and explored a new series of non-fullerene acceptors for possible applications in organic solar cells. We have designed four molecules named as APH1 to APH4 after end-capped modification of recently synthesized Y6-Se-4Cl molecule. Density functional theory and time dependent-density functional theory have been employed for computing geometric and photovoltaic parameters of the designed molecules....
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A Novel Method of Endotoxins Removal from Chitosan Hydrogel as a Potential Bioink Component Obtained by CO2 Saturation
PublicationThe article presents a new approach in the purification of chitosan (CS) hydrogel in order to remove a significant amount of endotoxins without changing its molecular weight and viscosity. Two variants of the method used to purify CS hydrogels from endotoxins were investigated using the PyroGene rFC Enzymatic Cascade assay kit. The effect of the CS purification method was assessed in terms of changes in the dynamic viscosity of...
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Novel 5-Substituted 2-(Aylmethylthio)-4-chloro-N-(5-aryl-1,2,4-triazin-3-yl)benzenesulfonamides: Synthesis, Molecular Structure, Anticancer Activity, Apoptosis-Inducing Activity and Metabolic Stability
PublicationA series of novel 5-substituted 2-(arylmethylthio)-4-chloro-N-(5-aryl-1,2,4-triazin-3-yl) benzenesulfonamide derivatives 27–60 have been synthesized by the reaction of aminoguanidines with an appropriate phenylglyoxal hydrate in glacial acetic acid. A majority of the compounds showed cytotoxic activity toward the human cancer cell lines HCT-116, HeLa and MCF-7, with IC50 values below 100 M. It was found that for the analogues 36–38...
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The Ellenbogen's "Matter as Software" Concept for Quantum Computer Implementation: III. Selection of X@C60 Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Trapped Neutral Atom Quantum Computing Devices
PublicationThe selection of guest atoms X of X@C60 MBBs for TBN of trapped neutral atom quantum computing devices is reported. Assuming the all-optical quantum computing as a final target stage, the two criteria are most important: the charge q accumulated on the C60 host must be as low as possible, and the atom X must have one or more available excited states within the band falling into the low energy window of neutral C60 molecule electronic...
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Morphological and molecular characterization of adult worms of Leucochloridium paradoxum Carus, 1835 and L. perturbatum Pojmańska, 1969 (Digenea: Leucochloridiidae) from the great tit, Parus major L., 1758 and similarity with the sporocyst stages
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Vibrational Sum-Frequency Generation Activity of a 2,4-Dinitrophenyl Phospholipid Hybrid Bilayer: Retrieving Orientational Parameters from a DFT Analysis of Experimental Data
PublicationThe vibrational nonlinear activity of films of 2,4-dinitrophenyl phospholipid (DNP) at the solid interface is measured by sum-frequency generation spectroscopy (SFG). Hybrid bilayers are formed by a LangmuirSchaefer approach in which the lipid layer is physisorbed on top of a self-assembled monolayer of dodecanethiol on Pt with the polar heads pointing out from the surface. The SFG response is investigated in two vibrational frequency...
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Application of the neural networks for developing new parametrization of the Tersoff potential for carbon
PublicationPenta-graphene (PG) is a 2D carbon allotrope composed of a layer of pentagons having sp2- and sp3-bonded carbon atoms. A study carried out in 2018 has shown that the parameterization of the Tersoff potential proposed in 2005 by Ehrhart and Able (T05 potential) performs better than other potentials available for carbon, being able to reproduce structural and mechanical properties of the PG. In this work, we tried to improve the...
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Problemy gospodarki przestrzennej. W: [Praca zbiorowa] Materiały do mono- grafii przyrodniczej regionu gdańskiego. Gdańsk: Marpress**2003 s. 200-216. Tom 9 Zaborski Park Krajobrazowy. Problemy trójochrony i współistnienia z Parkiem Narodowym ''Bory Tucholskie''. Zaborski Landscape Park. Problems of Landscape Park. Problems of the triprotection and coexistence with the ''Bo- ory Tucholskie'' National Park. Praca zbiorowa pod redakcją M. Przewoźniaka.
PublicationArtykuł zawiera omówienie takich zagadnien jak: struktura społeczno-gospo- darcza Parku, identyfikacja problemów gospodarki przestrzennej, strategicz- ne planistyczne i programowe uwarunkowania zagospodarowania przestrzennego. Na tej podstawie przeprowadzono rejonizację funkcjonalno-przestrzenną Parku i określono zasady jego zagospodarowania.
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The Ellenbogen's "Matter as Software" Concept for Quantum Computer Implementation: II Bonding Between the C60 and X@C60 Molecules as Available Molecular Building Blocks (MBBs) for Tip-Based Nanofabrication (TBN) of Quantum Computing Devices
PublicationThe binding energy, BE of the X@C60-X@C60 homodimer and the X@C60-Y@C60 heterodimer resulting from the bond formation between the occupied X@C60 MBB and the C60 molecule was studied by means of semiempirical PM7 calculations, where X and Y denote atoms from H to Bi, excluding Tc and lanthanides. All possible combinations of N = 68 guest atoms were considered, which resulted in K = 2346 of different calculated dimers of (X@C60-Y@C60)...
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Potassium Tri-tert-butoxysilanethiolates: Synthesis, Properties, and Crystal and Molecular Structures of [(tBuO)3SiSK]6[THF]2·2THF, {[(tBuO)3SiS]2K2}n, and [(tBuO)3SiSK]4[H2O]4·C6H6
PublicationW reakcji tri-tert-butoksysilanotiolu z potasem otrzymano trzy nowe związki:[(tBuO)3SiSK]6[THF]2·2THF, {[(tBuO)3SiS]2K2}n, i[(tBuO)3SiSK]4[H2O]4·C6H6. Stanowią one dogodne substraty w syntezach kompleksów silanotiolanowych metali przejściowych. Charakteryzują się one również różnorodnością tworzonych układów. Rentgenowska analiza strukturalna wykazała, iż tworzą one trzy typy makrocząsteczkowych układów, w których...
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Zakażenia bakteryjne w przewlekłym zapaleniu ucha środkowego - ocena przydatności diagnostyki molekularnej opartej o technikę PCR. Bacterial infection in chronic otitis media - assessment of usefulness of molecular diagnostic based in PCR method.
PublicationIdentyfikacja zakażeń w przewlekłym zapaleniu ucha środkowego jest trudna, o czym świadczą wysokie odsetki ujemnych wyników badań bakteriologicznych. Przyczyną tego jest trudność w uzyskiwaniu wiarygodnego materiału do badań oraz stosunkowo niska czułość klasycznych metod diagnostycznych. Amplifikacja bakteryjnego DNA techniką PCR jest badaniem, które może przyczynić się do zwiększenia efektywności i czułości badań bakteriologicznych....
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Synthesis, molecular structure, and metabolic stability of new series of N' -(2-alkylthio-4-chloro-5-methylbenzenesulfonyl)-1-(5-phenyl-1 H -pyrazol-1-yl)amidine as potential anti-cancer agents
PublicationA series of new N'-(2-alkylthio-4-chloro-5-methylbenzenesulfonyl)-1-(5-phenyl-1H-pyrazol-1-yl)amidine derivatives have been synthesized and evaluated in vitro by MTT assays for their antiproliferative activity against cell lines of colon cancer HCT-116, cervical cancer HeLa and breast cancer MCF-7. The studied compounds display selective activity mainly against HCT-116 and HeLa cells. Thus, five compounds show selective cytotoxic...
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Identification of Substrates of Cytoplasmic Peptidyl-Prolyl Cis/Trans Isomerases and Their Collective Essentiality in Escherichia Coli
PublicationProtein folding often requires molecular chaperones and folding catalysts, such as peptidyl-prolyl cis/trans isomerases (PPIs). The Escherichia coli cytoplasm contains six well-known PPIs, although a requirement of their PPIase activity, the identity of their substrates and relative enzymatic contribution is unknown. Thus, strains lacking all periplasmic and one of the cytoplasmic PPIs were constructed. Measurement of their PPIase...
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The Role of Electron Transfer in the Fragmentation of Phenyl and Cyclohexyl Boronic Acids
PublicationIn this study, novel measurements of negative ion formation in neutral potassium-neutral boronic acid collisions are reported in electron transfer experiments. The fragmentation pattern of phenylboronic acid is comprehensively investigated for a wide range of collision energies, i.e., from 10 to 1000 eV in the laboratory frame, allowing some of the most relevant dissociation channels to be probed. These studies were performed in...
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MoS2-containing composite membranes for separation of environmental energy-relevant liquid and gas mixtures: A comprehensive review
PublicationMolybdenum sulfide (MoS2) materials adapted into membranes have demonstrated potential for different areas dealing with molecular separations. For instance, MoS2-based membranes have been proposed for distinct environmental applications, such as water treatment, seawater desalination, gas separation, and solvent separation. Emergently, such membranes have been ultimately investigated for energy-relevant gas separation mixtures,...
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Antifungal Effect of Penicillamine Due to the Selective Targeting of L-Homoserine O-Acetyltransferase
PublicationDue to the apparent similarity of fungal and mammalian metabolic pathways, the number of established antifungal targets is low, and the identification of novel ones is highly desirable. The results of our studies, presented in this work, indicate that the fungal biosynthetic pathway of L-methionine, an amino acid essential for humans, seems to be an attractive perspective. The MET2 gene from Candida albicans encoding L-homoserine...
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Influence of pH and low-molecular weight organic compounds in solution on selected spectroscopic and analytical parameters of flowing liquid anode atmospheric pressure glow discharge (FLA-APGD) for the optical emission spectrometric (OES) determination of Ag, Cd, and Pb
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A. Computational analysis by molecular docking of thirty alkaloid compounds from medicinal plants as potent inhibitors of SARS-CoV-2 main protease(2020). Focused on analysis of the Medicinal plants that have potential therapeutic ability against COVID-19.
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Zinc tri-tert-butoxysilanethiolates. Syntheses, properties and crystal and molecular structures of [Zn{μ-SSi(OBut)3}(acac)]2 and [{(ButO)3SiS}(H2O)2Zn{μ-SSi(OBut)3}Zn(acac){SSi(OBut)3}]
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A Colorimetric Microplate Assay for DNA-Binding Activity of His-Tagged MutS Protein
PublicationA simple microplate method was designed for rapid testing DNA-binding activity of proteins. The principle of the assay involves binding of tested DNA by his-tagged protein immobilized on a nickel-coated ELISA plate, following colorimetric detection of biotinylated DNA with avidin conjugated to horseradish peroxidase. The method was used to compare DNA mismatch binding activities of MutS proteins from three bacterial species. The...
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The Distribution of Glucosinolates in Different Phenotypes of Lepidium peruvianum and Their Role as Acetyl- and Butyrylcholinesterase Inhibitors—In Silico and In Vitro Studies
PublicationThe aim of the study was to present the fingerprint of different Lepidium peruvianum tu- ber extracts showing glucosinolates-containing substances possibly playing an important role in preventinting dementia and other memory disorders. Different phenotypes of Lepidium peruvianum (Brassicaceae) tubers were analysed for their glucosinolate profile using a liquid chromatograph coupled with mass spectrometer (HPLC-ESI-QTOF-MS/MS platform)....
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New 2-[(4-Amino-6-N-substituted-1,3,5-triazin-2-yl)methylthio]-N-(imidazolidin-2-ylidene)-4-chloro-5-methylbenzenesulfonamide Derivatives, Design, Synthesis and Anticancer Evaluation
PublicationIn the search for new compounds with antitumor activity, new potential anticancer agents were designed as molecular hybrids containing the structures of a triazine ring and a sulfonamide fragment. Applying the synthesis in solution, a base of new sulfonamide derivatives 20–162 was obtained by the reaction of the corresponding esters 11–19 with appropriate biguanide hydrochlorides. The structures of the compounds were confirmed...
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Carbonic anhydrase inhibitors. Synthesis, and molecular structure of novel series N-substituted N'-(2-arylmethylthio-4-chloro-5- methylbenzenesulfonyl)guanidines and their inhibition of human cytosolic isozymes I and II and the transmembrane tumor-associated isozymes IX and XII
PublicationA series of novel N-substituted N'-(2-arylmethylthio-4-chloro-5-methylbenzenesulfonyl)guanidines 9 e41 have been synthesized and investigated as inhibitors of four isoforms of zinc enzyme carbonic anhydrase (CA.EC 4.2.1.1), that is the cytosolic CA I and II, and cancer-associated isozymes CA IX and XII. Against the human CA I investigated compounds showed KI in the range of 87e6506 nM, toward hCA II ranging from 7.8 to 4500 nM,...
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Structural changes of a simple peptide—Trpzip-1—in aqueous solutions and the corresponding hydration phenomena under the influence of temperature
PublicationTrpzip-1, a simple β-hairpin, is a rare example of peptide with stable secondary structure and can be a convenient model to study temperature-related processes that potential prion or amyloid proteins undergo. Although its sequence is simple, the exact processes which the peptide undergoes in aqueous solutions are quite complex and not well understood. The selection of well-established experimental (DSC, FTIR) and theoretical methods...
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Visualizing spatially decomposed intermolecular correlations in the infrared spectra of aprotic liquids
PublicationInfrared (IR) spectroscopy is commonly used to study intermolecular interactions in the liquid phase, including solvation phenomena. On the other hand, ab initio molecular dynamics (AIMD) simulations offer the possibility to obtain IR spectra from first principles. Surpassing the experiment, AIMD simulations can deliver additional information on the spatial intermolecular correlations underlying the IR spectrum of the liquid. Although...
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Integrating Statistical and Machine‐Learning Approach for Meta‐Analysis of Bisphenol A‐Exposure Datasets Reveals Effects on Mouse Gene Expression within Pathways of Apoptosis and Cell Survival
PublicationBisphenols are important environmental pollutants that are extensively studied due to different detrimental effects, while the molecular mechanisms behind these effects are less well understood. Like other environmental pollutants, bisphenols are being tested in various experimental models, creating large expression datasets found in open access storage. The meta‐analysis of such datasets is, however, very complicated for various...
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Water-mediated long-range interactions between the internal vibrations of remote proteins
PublicationIt is generally acknowledged that the mobility of protein atoms and the mobility of water molecules in the solvation layer are connected. In this article, we answer the question whether a similar interdependence exists between the motions of atoms of proteins separated by the hydration layers of variable thickness. The system consisted of a kinesin catalytic domain and a tubulin dimer. It was studied using molecular dynamics simulations....
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New bulk liquid membrane oscillator composed of two coupled oscillators with diffusion-mediated physical coupling
PublicationA new type of bulk liquid membrane system, which represents the first example of a bulk liquid membrane oscillator characterised by the presence of two coupled oscillators, is described. When the benzyldimethyltetradecylammonium chloride surfactant undergoes an oscillatory mass transfer through a nitromethane liquid membrane, a new liquid layer (phase X) appears between the membrane and the acceptor phase. Kinetic analysis provides...
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Thermophysical study of the binary mixtures of triethyl phosphate with N-methylformamide, N,N-dimethylformamide and N,N-dimethylacetamide – Experimental and theoretical approach
PublicationDensities at (293.15, 298.15, 303.15 and 308.15) K, and viscosities and ultrasonic velocities at 298.15 K of binary liquid mixtures of triethyl phosphate with N-methylformamide, N,N-dimethylformamide and N,N-dimethylacetamide have been measured over the entire range of composition at p = 0.1 MPa. From the experimental data, values of excess molar volume, excess isentropic compressibility, viscosity deviation and excess Gibbs energy...
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In silico assessment and sonochemical synthesis of 2-alkynyl 3-chloropyrazines as prospective ligands for SARS-CoV-2
PublicationThe recent global pandemic caused by COVID-19 has triggered an intense effort worldwide towards the development of an effective cure for this disease. In our effort we have explored the 2-alkynyl substituted 3-chloropyrazine framework as a potential template for the design of molecules for this purpose. Our strategy was supported by the in silico studies of representative compounds to assess their binding affinities via docking...
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Chronic Rhinosinusitis—Microbiological Etiology, Potential Genetic Markers, and Diagnosis
PublicationChronic rhinosinusitis (CRS) is a significant public health problem. Bacterial colonization and impaired mucociliary clearance play a significant role in the inflammatory process. Several inflammatory pathways and host defense elements are altered in CRS, which may contribute to observed differences in the microbiome. To date, researching CRS has been difficult due to limited access to the studied tissue and a lack of available...
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Closer look into the structures of tetrabutylammonium bromide–glycerol-based deep eutectic solvents and their mixtures with water
PublicationIn recent years, deep eutectic solvents (DES) and it’s mixture with water have become more and more attention as green solvents used in chemistry. However, there are only a few theoretical studies on the mechanisms of pure DES and DES-water complex formation. Therefore, the structural properties of tetrabutylammonium bromide–glycerol-based deep eutectic solvents and their mixtures with water have been investigated by means of Molecular...
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Dual-Activity Fluoroquinolone-Transportan 10 Conjugates offer alternative Leukemia therapy during Hematopoietic Cell Transplantation
PublicationHematopoietic cell transplantation (HCT) is often considered a last resort leukemia treatment, fraught with limited success due to microbial infections, a leading cause of mortality in leukemia patients. To address this critical issue, we explored a novel approach by synthesizing antileukemic agents containing antibacterial substances. This innovative strategy involves conjugating fluoroquinolone antibiotics, such as ciprofloxacin...
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GaAs ballistic and tunneling nanodevices for terahertz electronics and medical applications
PublicationPrzy użyciu selektywnej epitaksji warstw molekularnych (MLE) wytworzono w GaAs balistyczne i tunelowe tranzystory o indukcji elektrostatycznej (SIT), z kanałami w skali 10 nm. Szacowany czas przelotu elektronów jest krótszy od 2×10-14 s. Metoda MLE została również wykorzystana do wykonania diod generacyjnych TUNNETT działających w oparciu o czas przelotu i tunelowe wstrzykiwanie elektronów. Z użyciem diod TUNNETT wygenerowano częstotliwość...
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Effect of osmolytes of different type on DNA behavior in aqueous solution. Experimental and theoretical studies
PublicationOsmolytes, the small organic molecules accumulated in cells under environmental stress, can modulate the stability of biopolymers such as proteins and DNA. In spite of many years of research, there is no established molecular mechanism of the influence of osmolytes on DNA structure. Here, we used two model osmolytes that denature (urea) or stabilize (trimethylglycine, TMG) proteins to study their effect on DNA in aqueous solutions...
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Method of evaluation of lubricating ability of lube oils and fuels in energetistic formulation
PublicationThe paper presents an interpretation of operation of a boundary layer of a lubricating medium. A model of the homogeneous Poisson process has been proposed to assess the deterioration process of the layer's operation. The assessment considers the original interpretation of operation of a boundary layer, as a lubricity measure of a boundary layer of any lubricant. In the submitted proposal the operation of a boundary layer is understood...
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(4-(Bis(4-Fluorophenyl)Methyl)Piperazin-1-yl)(Cyclohexyl)Methanone Hydrochloride (LDK1229): A New Cannabinoid CB1 Receptor Inverse Agonist from the Class of Benzhydryl Piperazine Analogs
PublicationSome inverse agonists of cannabinoid receptor type 1 (CB1) have been demonstrated to be anorectic antiobesity drug candidates. However, the first generation of CB1 inverse agonists, represented by rimonabant (SR141716A), otenabant, and taranabant, are centrally active, with a high level of psychiatric side effects. Hence, the discovery of CB1 inverse agonists with a chemical scaffold distinct from these holds promise for developing...
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Theoretical calculation of the physico-chemical properties of 1-butyl-4-methylpyridinium based ionic liquids
PublicationACCEPTED MAIonic liquids (ILs) have attracted much attention for their unique physicochemical properties, which can be designed as needed by altering the ion combinations. Besides experimental work, numerous computational studies have been concerned with prediction of physical properties of ILs. The results of molecular dynamics simulations of ILs depend strongly on the proper force field parameterization. Classical force fields...
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Structural, physicochemical and anticancer study of Zn complexes with pyridyl-based thiazolyl-hydrazones
PublicationThiazolyl-hydrazones (THs) exhibit a wide spectrum of biological activity that can be enhanced by complexation with various metal ions. Zn(II) complexes with α-pyridine-1,3-TH ligands may represent an alternative to the standard platinum-based chemotherapeutics. In addition, they show photoluminescence properties and thus can be regarded as multifunctional materials. In this study, we synthesized and characterized three neutral...
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Genetic and Epigenetic Aspects of Atopic Dermatitis
PublicationAtopic dermatitis is a heterogeneous disease, in which the pathogenesis is associated with mutations in genes encoding epidermal structural proteins, barrier enzymes, and their inhibitors; the role of genes regulating innate and adaptive immune responses and environmental factors inducing the disease is also noted. Recent studies point to the key role of epigenetic changes in the development of the disease. Epigenetic modifications...
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Hydration of Simple Model Peptides in Aqueous Osmolyte Solutions
PublicationThe biology and chemistry of proteins and peptides are inextricably linked with water as the solvent. The reason for the high stability of some proteins or uncontrolled aggregation of others may be hidden in the properties of their hydration water. In this study, we investigated the effect of stabilizing osmolyte–TMAO (trimethylamine N-oxide) and destabilizing osmolyte–urea on hydration shells of two short peptides, NAGMA (N-acetyl-glycine-methylamide)...
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Investigation of rotational state-changing collisions of C2N− ions with helium
PublicationThe cross sections for rotational inelastic collisions between atoms and a molecular anion can be very large, if the anion has a dipole moment. This makes molecular anions very efficient in cooling atomic gases. We address rotational inelastic collisions of Helium atoms with the molecular anion C2N–. Here we present preliminary calculations of the potential energy surface.
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Analiza i ocena smarności olejów w ujęciu energetycznym i działania układu tribologicznego = Analysis and evaluation of oil lubricity from the viewpoint of energy apects and of the tribological system action
PublicationBased on measurement results, an interpretation is presented of the tribological system boundary layer action in the form of a four-ball tester friction node. The evaluation was performed of the boundary layer action understood as transfer of energy Ep resulting from loading the tribological system in a determined time t with work Lp, which may lead to breaking the boundary layer. That energy and time are the values unequivocally...
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Novel 2-(2-arylmethylthio-4-chloro-5-methylbenzenesulfonyl)-1-(1,3,5-triazin-2-ylamino)guanidine derivatives: Inhibition of human carbonic anhydrase cytosolic isozymes I and II and the transmembrane tumor-associated isozymes IX and XII, anticancer activity, and molecular modeling studies
PublicationA series of novel 2-(2-arylmethylthio-4-chloro-5-methylbenzenesulfonyl)-1-(6-substituted-4-chloro-1,3,5-triazin-2-ylamino)guanidine derivatives 9–20 have been synthesized by substitution of chlorine atom at the 1,3,5-triazine ring in compounds 5–8 with 3- or 4-aminobenzenesulfonamide and 4-(aminomethyl)benzenesulfonamide hydrochloride. All the synthesized compounds were evaluated for their inhibitory activity toward hCA I, II,...
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DMSO hydration redefined: Unraveling the hydrophobic hydration of solutes with a mixed hydrophilic–hydrophobic characteristic
PublicationHydrophobic hydration of solutes with a mixed hydrophilic--hydrophobic characteristics is still poorly understood. This is because both experimental and theoretical methods find it difficult to see the ice-like water structure around the nonpolar solute groups, unlike hydrogen bonds with the hydrophilic groups. In order to unravel this problem, we have investigated DMSO hydration by means of infrared spectroscopy and theoretical...
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Novel molecules containing structural features of NSAIDs and 1,2,3-triazole ring: Design, synthesis and evaluation as potential cytotoxic agents
PublicationFor the first time the template containing structural features of more than one NSAIDs and the 1,2,3-triazole ring was explored for the identification of potential cytotoxic agents. These new and complex molecules were predicted to be effective inhibitors of PDE4B by molecular modelling studies in silico. The multi-step synthesis of these compounds were carried out starting from the well-known drug nimesulide and involved the use...
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Ionization and ionic fragmentation of tetrahydrofuran molecules by electron collisions
PublicationElectron impact ionization and ionic fragmentation of tetrahydrofuran molecules in the gas phase were studied in the energy range from ionization threshold up to 150 eV using the technique of mass spectrometry. The cation mass spectra, ionization and ionic fragmentation efficiencies were measured over this energy range. Well-resolved mass peaks were detected in the mass range 10-72 amu and assigned to corresponding ionic molecular...
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Comparison of soil models in the thermodynamic analysis of a submarine pipeline buried in seabed sediments
PublicationThis paper deals with mathematical modelling of a seabed layer in the thermodynamic analysis of a submarine pipeline buried in seabed sediments. The existing seabed soil models: a “soil ring” and a semi-infinite soil layer are discussed in a comparative analysis of the shape factor of a surrounding soil layer. The meaning of differences in the heat transfer coefficient of a soil layer is illustrated based on a computational example...