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Prediction of Overall In Vitro Microsomal Stability of Drug Candidates Based on Molecular Modeling and Support Vector Machines. Case Study of Novel Arylpiperazines Derivatives
PublikacjaOther than efficacy of interaction with the molecular target, metabolic stability is the primary factor responsible for the failure or success of a compound in the drug development pipeline. The ideal drug candidate should be stable enough to reach its therapeutic site of action. Despite many recent excellent achievements in the field of computational methods supporting drug metabolism studies, a well-recognized procedure to model...
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Mass spectrometry based identification of geometric isomers during metabolic stability study of a new cytotoxic sulfonamide derivatives supported by quantitative structure-retention relationships
PublikacjaA set of 15 new sulphonamide derivatives, presenting antitumor activity have been subjected to a metabolic stability study. The results showed that besides products of biotransformation, some additional peaks occurred in chromatograms. Tandem mass spectrometry revealed the same mass and fragmentation pathway, suggesting that geometric isomerization occurred. Thus, to support this hypothesis, quantitative structure-retention relationships...
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Spectroscopic studies of Nb-doped tricalcium phosphate glass-ceramics prepared by sol-gel method
PublikacjaCalcium-phosphate based glasses and glass-ceramics play a crucial role in the tissue engineering development. Apart from their high biocompatibility and excellent ability to undergo varying degrees of resorbability1, they exhibit relatively high bioactivity and due to that they are commonly used as bone and dental implants. A substantial research effort is devoted to improve calcium-phosphate materials physico-chemical properties...
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Metabolomic and antioxidant properties of different varieties and origins of Dragon fruit
PublikacjaDragon fruit has appealed much concern from consumers as a novelty fruit with potent nutritional and medicinal benefits. Dragon fruit quality warrants comprehensive evaluation, based on the contents of pigments and health- promoting natural compounds in different varieties. This study was aimed to evaluate the differences among dragon fruit varieties extracted with methanol–water (CD3OD-D2O) and methanol (CD3OD) by proton nuclear magnetic...
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Indole-Acrylonitrile Derivatives as Potential Antitumor and Antimicrobial Agents—Synthesis, In Vitro and In Silico Studies
PublikacjaA series of 2-(1H-indol-2-yl)-3-acrylonitrile derivatives, 2a–x, 3, 4a–b, 5a–d, 6a–b, and 7, were synthesized as potential antitumor and antimicrobial agents. The structures of the prepared compounds were evaluated based on elemental analysis, IR, 1H- and 13NMR, as well as MS spectra. X-ray crystal analysis of the representative 2-(1H-indol-2-yl)-3-acrylonitrile 2l showed that the acrylonitrile double bond was Z-configured. All...
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Investigation of RH effect on uncommon limonene ozonolysis products and SOA formation in indoor air with real time measurement techniques
PublikacjaScientific interest in SOA influence on indoor air quality increases since last 20 years. It is well known, that particles of nano-sized diameter pose a threat for human health causing, among others: eye, upper airway irritation, inflammatory response in cells, worsening asthma, hypertension, diabetes, and central nervous dysfunction. Terpenes are reactive VOCs, commonly emitted in indoor air and considered to be SOA precursors...
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Spectroscopic studies on physicochemical properties of selected unsymmetrical bisacridine derivatives and NMR analysis of their interactions with the model sequence Pu22 aided by molecular dynamics
PublikacjaIn recent years, new promising acridine derivatives have appeared, belonging to the unsymmetrical bisacridines (UAs) family with high anticancer activity. Both their physicochemical properties and their mechanism of action at the molecular level have not been thoroughly analyzed so far. Four derivatives were selected for the study, termed as: C-2028, C-2041, C-2045 and C-2053. The first aim of this work was to determine the protonation...
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Cobalt(II) tri-tert-butoxysialanethiolates.Synthesis, properties, crystal and molecular structures of [Co{SSi(OtBu)3}2(L)] and[Co{SSi(OtBu)3}2(L)2] type complexes with monodentate nitrogen ligands.
PublikacjaThe title heteroleptic neutral cobalt(II) tri-tert-butoxysilanethiolate complexes with monodentate nitrogen bases (L) as additional ligands have been prepared by the reactions of [Co{μ-SSi(OtBu)3}{SSi(OtBu)3}(NH3)]2 (1) with respective bases. For pyridine both types have been prepared...