Wyniki wyszukiwania - BazTech

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Zastosowanie metod dynamiki molekularnej w badaniach nad układami z wiązaniami wodorowymi

Jezierska A., Panek J. J.

Wiadomości Chemiczne

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2017

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[Z] 71, 7-8

473--495

EN

Modern computational chemistry offers a wide variety of methods allowing us to investigate very complex systems. In the current study, we would like to focus on ab initio and classical molecular dynamics to show their applications in our research. Car-Parrinello molecular dynamics (CPMD) was carried out to study compounds possessing intra- and intermolecular hydrogen bonds. Our simulations were performed in vacuum, in solvent and in crystalline phase. It is well known that intramolecular hydrogen bonding stabilizes 3D structure of molecules. The strength of the bonding and its features are influenced by inductive and steric effects. Our short overview on CPMD application to systems with intramolecular HB we start from Schiff and Mannich bases -model compounds to investigate intramolecular hydrogen bonding. Other examples reported here derive from the class of N-oxide type compounds. Special attention was devoted to another representative structure in such investigations – picolinic acid N-oxide. In some examples listed above proton transfer phenomena occurred making these compounds interesting objects for future excited state studies. Aliphatic boronic acid was used as a model example to study intermolecular hydrogen bonds based on CPMD method. Further, classical molecular dynamics was applied to investigate proteins. Here, we would like to report our results for two biomolecules. The first one is proteinase K for which the impact of mercury(II) on its catalytic center was studied. The second one is streptavidin. For the latter one its complexes with biotinylated ligands were investigated. We close our review with a paragraph describing further development and perspectives related to CPMD method.

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Synteza wybranych typów substancji powierzchniowo czynnych

Markowski J., Krasodomski W.

Przemysł Chemiczny

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2016

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T. 95, nr 5

920--927

PL

Wykorzystując reaktor mikrofalowy oraz w sposób konwencjonalny (stosując łaźnię olejową) otrzymano w skali laboratoryjnej zasady Mannicha, które wykazały dobre właściwości powierzchniowo czynne.

EN

Ten Mannich bases were synthesized in reaction of CH2O or lauryl aldehyde with Me2N(CH2)3NH2 and p-RC6H4OH (R = Me, OMe, NO2, C12H25) or PhOMe at 45oC optionally under microwave irradn. under lab. conditions. The bases were added to a base diesel oil studied then for homogeneity and interphase tension. Use of microwave heating resulted in a substantial acceleration of the Mannich reaction.

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Wykorzystanie promieniowania mikrofalowego w syntezie substancji powierzchniowo czynnych

Markowski J., Krasodomski W., Pajda M., Mazela W.

Nafta-Gaz

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2015

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R. 71, nr 2

97--103

PL

Praca jest kontynuacją badań przedstawionych w artykule Ocena możliwości syntezy substancji powierzchniowo czynnych w polu promieniowania mikrofalowego. Opisano wyniki badań laboratoryjnych nad możliwością wspomagania promieniowaniem mikrofalowym syntez substancji powierzchniowo czynnych, mających zastosowanie w przemyśle naftowym, a szczególnie w produkcji paliw.

EN

The work is a continuation of studies presented in the article Evaluation of the use of microwave irradiation for surfactants synthesis. Described are laboratory results on the possibility of supporting microwave irradiation synthesis of surfactants, applicable in the oil industry, and particularly in the production of fuels.

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Syntezy wybranych zasad Mannicha o aktywności przeciwbakteryjnej i przeciwgrzybiczej in vitro

Nowicka A., Liszkiewicz H., Nawrocka W. P.

Wiadomości Chemiczne

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2014

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[Z] 68, 3-4

161--186

EN

The Mannich reaction is a three-component condensation reaction involving an active hydrogen containing compound, formaldehyde and a primary or a secondary amine. The Mannich reaction is one of the most important basic reaction types in organic chemistry. This kind of aminoalkylation is important for the synthesis and modification of biologically active compounds. Many studies have shown that Mannich bases possesses potent biological activities: antibacterial, antifungal, anti-inflammatory and antimalarial properties. Mannich bases – substituted products containing different heterocyclic moiety in their structures seem to be suitable candidates for further chemical modifications and might be of interest as pharmacologically active compounds. The main goal of this article is to present synthesis and antimicrobial activity of selected Mannich bases. The Mannich reaction is known to be very useful for the synthesis of antibacterial compounds. The Mannich bases, containing various heterocyclic systems were identified as potent antimicrobial agents. Obtained in Mannich reaction derivatives of antibacterial drugs: ciprofloxacine, norfloxacine demonstrate higher antibacterial activity than used drugs, while derivatives of drugs: ibuporofen or phenytoine changed the profile of action of new synthesized compounds.

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Syntezy i aktywność biologiczna wybranych zasad Mannicha

Nawrocka W. P., Nowicka A.

Wiadomości Chemiczne

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2014

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[Z] 68, 11-12

981--1008

EN

The Mannich reaction is important for the synthesis and modification of biologically active compounds. Mannich bases – substituted products containing different heterocyclic system in their structures seem to be suitable candidates for further chemical modifications and might be of interest as pharmacologically active compounds. The main goal of this article is to present synthesis and biological activity of selected Mannich bases. Based on a review of the chemical literature, Mannich bases showed a multipharmacological effects. The Mannich bases, containing various heterocyclic systems were identified as potent anticancer agents. Presented compounds exhibit cytotoxic, antiproliferate in vitro, anticonvulsant, antioxidative, antiinflaminatory and analgesic activity. Some of them can be used in a treatment of diabetes and hypertension.

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Ocena możliwości syntezy substancji powierzchniowo czynnych w polu promieniowania mikrofalowego

Markowski J., Krasodomski W., Pajda M., Mazela W.

Nafta-Gaz

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2014

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R. 70, nr 1

27--36

PL

W ostatnich latach w Instytucie Nafty i Gazu – Państwowym Instytucie Badawczym w Krakowie opracowywano technologie otrzymywania nowych detergentowych substancji aktywnych mających szerokie zastosowanie: od dodatków wspomagających wydobycie ropy i gazu, przez dodatki uszlachetniające do paliw węglowodorowych, po przemysłowe środki myjące. Tego typu substancjami są m.in. zasady Mannicha, które wykazują dobre właściwości detergentowe. Celem pracy było przeprowadzenie studiów literaturowych i badań laboratoryjnych nad możliwością wspomagania promieniowaniem mikrofalowym syntez prowadzonych dotychczas w konwencjonalny sposób. Praca obejmuje studia literaturowe i patentowe z zakresu wykorzystania mikrofal w syntezie związków powierzchniowo czynnych, syntezy tego typu związków oraz badanie właściwości fizykochemicznych otrzymanych substancji

EN

In recent years the Oil and Gas Institute – National Research Institute in Krakow has developed some technologies for obtaining detergent active substances which have broad application, from additives in oil and gas production, through additives for hydrocarbon fuels to industrial cleaning agents. These types of substances are, among others, Mannich bases, which have good detergent properties. The aim of the work was to study the literature and labora-tory research on the possibility of supporting by microwave irradiation, synthesis carried out so far under the conventional thermal conditions. The work includes review of literature and patents concerning the synthesis of Mannich base type surfactants under conventional thermal conditions, as well as in presence of microwave irradiation. In the presented paper, research on laboratory synthesis of surfaceactive Mannich bases and study of their physicochemical properties were also described.