Thermal investigations of biologically important fused azaisocytosine-containing congeners and the crystal structure of one representative

Łyszczek, Renata; Bartyzel, Agata; Głuchowska, Halina; Mazur, Liliana; Sztanke, Małgorzata; Sztanke, Krzysztof

doi:10.1016/j.jaap.2018.09.009

Cited by 13 publications

(17 citation statements)

References 18 publications

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“…18). Above 450°C besides the bands from the carbon dioxide molecules, also a double band with the maxima at 2182 and 2094 cm -1 is observed due to evolved carbon monoxide [62]. Moreover, along with carbon oxides weak bands derived from the ammonia and pyrimidine molecules are observed.…”

Section: Tg-ftir Analysismentioning

confidence: 92%

Thermal, spectroscopic, X-ray and theoretical studies of metal complexes (sodium, manganese, copper, nickel, cobalt and zinc) with pyrimidine-5-carboxylic and pyrimidine-2-carboxylic acids

Świderski

Świsłocka

Łyszczek

et al. 2019

J Therm Anal Calorim

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The new 3d metal complexes of pyrimidine-2-carboxylic (2PCA) and pyrimidine-5-carboxylic (5PCA) acids were synthesized and characterized using thermal analysis (TG-DSC, TG-FTIR), X-ray, spectroscopic (IR, Raman) methods and theoretical (DFT) studies. In the complexes of pyrimidine-2-carboxylic acid of the general formula M(2PCA) 2 ÁxH 2 O (where 2PCA-pyrimidine-2-carboxylate; M = Mn(II), Co(II), Ni(II), Cu(II) and Zn; x = 0 for Mn and Cu; x = 2 for Co, Ni and Zn) coordination of metal ions occurs through nitrogen atom from pyrimidine ring and carboxylate oxygen atom. The complexes of pyrimidine-5-carboxylic acid of the general formula M(5PCA) 2 ÁxH 2 O (where 5PCA-pyrimidine-5-carboxylate; M = Mn(II), Co(II), Ni(II), Cu(II) and Zn; x = 6 for Cu and 4 for remaining complexes) were obtained as monomeric isostructural compounds. Coordination of metal centers occurs through two nitrogen atom from different pyrimidine-5-carboxylate ligand and four oxygen atoms from water molecules. The IR and Raman spectra of free acids as well as obtained metal(II) complexes were described in detail. Aromaticity (HOMA, EN, GEO and I 6) of complexes was determined and discussed. The investigated compounds decompose in air in two main stages connected with dehydration and decomposition/burning of anhydrous compounds to the suitable metal oxides. Thermal decomposition in nitrogen leads to the evolution of water, carbon oxides, ammonia and pyrimidine molecules.

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Section: Tg-ftir Analysismentioning

confidence: 92%

Thermal, spectroscopic, X-ray and theoretical studies of metal complexes (sodium, manganese, copper, nickel, cobalt and zinc) with pyrimidine-5-carboxylic and pyrimidine-2-carboxylic acids

Świderski

Świsłocka

Łyszczek

et al. 2019

J Therm Anal Calorim

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“…At the same time, a very indicative doublet of bands at 2150 and 2090 cm −1 is present due to carbon oxide release. Additionally, medium intense bands from the evolved water molecules appear in the ranges of 3900-3500 cm −1 and 1900-1400 cm −1 [30][31][32]. Simultaneously several bands are observed in the ranges of 3100-2900 and 1900-1150 cm −1 due to bisphenol A molecules which give the bands at: 3649 and 3030, and 2969 cm −1 assigned to the stretching vibrations of OH groups from phenol and CH groups from the aromatic rings and aliphatic systems of bisphenol A [25].…”

Section: Tg-ftir Analysis In Nitrogen Atmospherementioning

confidence: 99%

Synthesis and thermal characterization of luminescent hybrid composites based on bisphenol A diacrylate and NVP

Łyszczek

Podkościelna

Lipke

et al. 2019

J Therm Anal Calorim

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The synthesis and characterization of luminescent hybrid composites based on bisphenol A glycerolate (1 glycerol/phenol) diacrylate (BPA-Acr) as a cross-linking monomer and N-vinylpyrrolidone (NVP) as an active diluent, in the presence of UV initiator (Irgacure 651), are presented. Eu(III) and Tb(III) carboxylate complexes were added as luminescent components of composites. In their preparation, a constant concentration of the initiator (1%) and the BPA-Acr to NVP (10:3) ratio were applied. The structures of the obtained materials were confirmed by the infrared spectra (ATR-FTIR). Thermal properties of the cross-linked products were determined by different thermal analysis methods in air and nitrogen (TG-DTG-DSC and TG-FTIR). Thermal stability, pathways of thermal decomposition and volatile products of degradation were determined. Photoluminescence properties of the lanthanide complexes and the obtained composites were established. These materials can have the potential application as coatings filtering harmful UV radiation.

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“…All pharmaceutically relevant compounds [19,[21][22][23][24][25][26][27][28][29][30][31][32][33][34][35] were resynthesized in our laboratory for the current research purposes and their structures, belonging to particular groups, are listed in Table 1. They have been shown to possess mainly promising anticancer [19,[21][22][23][24][25][26][27][28][29][30]32], analgesic [19,21,31,33], antiviral and antihaemolytic [27] activities.…”

Section: Introductionmentioning

confidence: 99%

Predicting the Blood-Brain Barrier Permeability of New Drug-Like Compounds via HPLC with Various Stationary Phases

Janicka

Sztanke

2020

Molecules

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The permeation of the blood-brain barrier is a very important consideration for new drug candidate molecules. In this research, the reversed-phase liquid chromatography with different columns (Purosphere RP-18e, IAM.PC.DD2 and Cosmosil Cholester) was used to predict the penetration of the blood-brain barrier by 65 newly-synthesized drug-like compounds. The linear free energy relationships (LFERs) model (log BB = c + eE + sS + aA + bB + vV) was established for a training set of 23 congeneric biologically active azole compounds with known experimental log BB (BB = Cblood/Cbrain) values (R2 = 0.9039). The reliability and predictive potency of the model were confirmed by leave-one-out cross validation as well as leave-50%-out cross validation. Multiple linear regression (MLR) was used to develop the quantitative structure-activity relationships (QSARs) to predict the log BB values of compounds that were tested, taking into account the chromatographic lipophilicity (log kw), polarizability and topological polar surface area. The excellent statistics of the developed MLR equations (R2 > 0.8 for all columns) showed that it is possible to use the HPLC technique and retention data to produce reliable blood-brain barrier permeability models and to predict the log BB values of our pharmaceutically important molecules.

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Thermal investigations of biologically important fused azaisocytosine-containing congeners and the crystal structure of one representative

Cited by 13 publications

References 18 publications

Thermal, spectroscopic, X-ray and theoretical studies of metal complexes (sodium, manganese, copper, nickel, cobalt and zinc) with pyrimidine-5-carboxylic and pyrimidine-2-carboxylic acids

Thermal, spectroscopic, X-ray and theoretical studies of metal complexes (sodium, manganese, copper, nickel, cobalt and zinc) with pyrimidine-5-carboxylic and pyrimidine-2-carboxylic acids

Synthesis and thermal characterization of luminescent hybrid composites based on bisphenol A diacrylate and NVP

Predicting the Blood-Brain Barrier Permeability of New Drug-Like Compounds via HPLC with Various Stationary Phases

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