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Materials ◽  
2022 ◽  
Vol 15 (1) ◽  
pp. 361
Author(s):  
Joanna B. Kisała ◽  
Gerald Hörner ◽  
Adriana Barylyak ◽  
Dariusz Pogocki ◽  
Yaroslav Bobitski

In present work, we examine the photocatalytic properties of S-doped TiO2 (S1, S2) compared to bare TiO2 (S0) in present work. The photocatalytic tests were performed in alkaline aqueous solutions (pH = 10) of three differently substituted phenols (phenol (I), 4,4′-isopropylidenebisphenol (II), and 4,4′-isopropylidenebis(2,6-dibromophenol) (III)). The activity of the catalysts was evaluated by monitoring I, II, III degradation in the reaction mixture. The physicochemical properties (particle size, ζ-potential, Ebg, Eu, E0cb, E0vb, σo, KL) of the catalysts were established, and we demonstrated their influence on degradation reaction kinetics. Substrate degradation rates are consistent with first-order kinetics. The apparent conversion constants of the tested compounds (kapp) in all cases reveal the sulfur-loaded catalyst S2 to show the best photocatalytic activity (for compound I and II S1 and S2 are similarly effective). The different efficiency of photocatalytic degradation I, II and III can be explained by the interactions between the catalyst and the substrate solution. The presence of bromine substituents in the benzene ring additionally allows reduction reactions. The yield of bromide ion release in the degradation reaction III corresponds to the Langmuir constant. The mixed oxidation-reduction degradation mechanism results in higher degradation efficiency. In general, the presence of sulfur atoms in the catalyst network improves the degradation efficiency, but too much sulfur is not desired for the reduction pathway.


Molecules ◽  
2021 ◽  
Vol 27 (1) ◽  
pp. 7
Author(s):  
Marilena Vlachou ◽  
Angeliki-Sofia Foscolos ◽  
Angeliki Siamidi ◽  
Angeliki Syriopoulou ◽  
Nikitas Georgiou ◽  
...  

The aqueous dissolution profile of the isomeric synthetic adamantane phenylalkylamine hydrochlorides I and II was probed. These adducts have shown significant antiproliferative/anticancer activity associated with an analgesic profile against neuropathic pain. They are both devoid of toxic effects and show appreciable enzymatic human plasma stability. The structures of these two compounds have been elucidated using 2D NMR experiments, which were used to study their predominant conformations. Compound II’s scaffold appeared more flexible, as shown by the NOE spatial interactions between the alkyl bridge chain, the aromatic rings, and the adamantane nucleus. Conversely, compound I appeared very rigid, as it did not share significant NOEs between the aforementioned structural segments. MD simulations confirmed the NOE results. The aqueous dissolution profile of both molecules fits well with their minimum energy conformers’ features, which stem from the NOE data; this was nicely demonstrated, especially in the case of compound II.


Molecules ◽  
2021 ◽  
Vol 26 (24) ◽  
pp. 7586
Author(s):  
Pierre Frangville ◽  
Shiv Kumar ◽  
Michel Gelbcke ◽  
Kristof Van Van Hecke ◽  
Franck Meyer

Smart materials represent an elegant class of (macro)-molecules endowed with the ability to react to chemical/physical changes in the environment. Herein, we prepared new photo responsive azobenzenes possessing halogen bond donor groups. The X-ray structures of two molecules highlight supramolecular organizations governed by unusual noncovalent bonds. In azo dye I-azo-NO2, the nitro group is engaged in orthogonal H···O···I halogen and hydrogen bonding, linking the units in parallel undulating chains. As far as compound I-azo-NH-MMA is concerned, a non-centrosymmetric pattern is formed due to a very rare I···π interaction involving the alkene group supplemented by hydrogen bonds. The Cambridge Structural Database contains only four structures showing the same I···CH2=C contact. For all compounds, an 19F-NMR spectroscopic analysis confirms the formation of halogen bonds in solution through a recognition process with chloride anion, and the reversible photo-responsiveness is demonstrated upon exposing a solution to UV light irradiation. Finally, the intermediate I–azo–NH2 also shows a pronounced color change due to pH variation. These azobenzenes are thereby attractive building blocks to design future multi-stimuli responsive materials for highly functional devices.


Author(s):  
Július Sivý ◽  
Dušan Bortňák ◽  
Daniel Végh ◽  
Erik Rakovský

The crystals, C11H4BrF5N2S, (I), 1-((4-bromothiophen-2-yl)methylene)-2-(perfluorophenyl)hydrazine and C12H6BrF5N2S, (II), 1-((4-bromo-5-methylthiophen-2-yl)methylene)-2-(perfluorophenyl)hydrazine are molecules with two rings and hydrazone part like a centre of the molecule. The compounds have been synthesized and characterized by elemental, spectroscopic (1H-NMR) analysis. The crystal structures of the solid phase were determined by single crystal X-ray diffraction method. They crystallize in the monoclinic space group with Z = 4 and Z = 2 molecules per unit-cell. The compound (I) crystallizes as a racemate in the centrosymmetric space group and the compound (II) crystallizes as a non-racemate in the non-centrosymmetric space group. The “absolute configuration and conformation for bond values” were derived from the anomalous dispersion (ad) for (II). The crystal structures are revealed diverse non-covalent interactions such as intra- and interhydrogen bonding, π-ring···π-ring, C-H···π-ring and they were investigated. The expected stereochemistry of hydrazones atoms C7, N2 and N1 were confirmed for (I) and (II). The hole molecule of the (I), and (II) possesses “a boat conformation” like a 6-membered ring. The results of the single crystal studies are reproduced with the help of Hirshfeld surface study and Gaussian software.


2021 ◽  
Author(s):  
Hongbin Fang ◽  
Zhanfang Chen ◽  
Xuewen Hua ◽  
Wenrui Liu ◽  
Chenmeng Xue ◽  
...  

Abstract Structural optimization based on natural products has become an effective way to develop new green fungicides, which provide important guiding significance for practicing the new development concept and promoting the green development of pesticides. In this project, combined with the fungicidal amide lead compound X-I-4 discovered in our previous work and fungicidal piperazine derivatives reported in literatures, the target compounds containing 4-quinolone and piperazine substructures based on waltherione F were designed, synthesized and screened for their biological activity. The bioassay results indicated that compounds I-3, I-5, II-3, II-7, II-10, II-11 and II-13 displayed higher inhibition rates against Rhizoctonia solani than other tested compounds. The in vitro cellular cytotoxicity assay revealed the compounds II-6 and II-11 exhibited higher cytotoxicity against HepG2 than other tested compounds. The fluorescence characteristics investigation showed that the absolute fluorescence QY value of the methanol solution of the compound I-6 was higher than those of I-2, I-3, I-7 and I-8, which was further elucidated by TD-DFT.


2021 ◽  
Vol 22 (21) ◽  
pp. 11761
Author(s):  
Błażej Grodner ◽  
Mariola Napiórkowska ◽  
Dariusz Maciej Pisklak

Background: Acid phosphatase and its regulation are important objects of biological and clinical research and play an important role in the development and treatment of prostate and bone diseases. The newly patented aminoalkanol (4-[2-hydroxy-3-(propan-2-ylamino)propyl]-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione hydrochloride) (I) and (4-[3-(dimethylamino)-2-hydroxypropyl]-1,7-dimethyl-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione hydrochloride) (II) derivatives have potential anticancer activity, and their influence on enzymatic activity can significantly impact the therapeutic effects of acid phosphatase against many diseases. Therefore, in this study, we investigated the action of compounds (I) and (II) on acid phosphatase. Methods: Capillary electrophoresis was used to evaluate the inhibition of acid phosphatase. Lineweaver–Burk plots were constructed to compare the Km of this enzyme in the presence of inhibitors (I) or (II) with the Km in solutions without these inhibitors. Results: Compound (I) showed a stronger competitive inhibition against acid phosphatase, whereas derivative (II) showed a weaker competitive type of inhibition. The detailed kinetic studies of these compounds showed that their type and strength of inhibition as well as affinity depend on the kind of substituent occurring in the main chemical molecule. Conclusions: This study is of great importance because the disclosed inhibition of acid phosphatase by compounds (I) and (II) raises the question of whether these compounds could have any effect on the treatment possibilities of prostate diseases.


2021 ◽  
Author(s):  
Dominique Padovani ◽  
Erwan Galardon

D-penicillamine (D-Pen) is a sulfur compound used in the management of rheumatoid arthritis, Wilson's disease (WD), and alcohol dependence. Many side effects are associated with its use, particularly after long-term treatment. However, the molecular bases for such side effects are poorly understood. Based on the well-known oxidase activity of hemoproteins, and the participation of catalase in cellular H2O2 redox signaling, we posit that D-Pen could inactivate catalase, thus disturbing H2O2 levels. Herein, we report on the molecular bases that could partly explain the side effects associated with this drug compound, and we demonstrate that it induces the formation of compound II, a temporarily inactive state of the enzyme, through two distinct mechanisms. Initially, D-Pen reacts with native catalase and/or iron metal ions, used to mimic non heme iron overload observed in long-term treated WD patients, to generate thiyl radicals. These partake into a futile redox cycling, thus producing superoxide radical anions and hydrogen peroxide H2O2.Then, either H2O2 unexpectedly reacts with native CAT-Fe(II) to produce compound II, or both aforementioned reactive oxygen species intervene into compound II generation through compound I formation then reduction. These findings support evidence that D-Pen could perturb H2O2 redox homeostasis through transient but recurring catalase inactivation, which may in part rationalize some deleterious effects observed with this therapeutic agent, as discussed.


2021 ◽  
Author(s):  
Rosa V. Espinoza ◽  
Mark A. Maskeri ◽  
Aneta Turlik ◽  
Anjanay Nangia ◽  
Yogan Khatri ◽  
...  

P450-catalyzed hydroxylation reactions are well understood mechanistically including the identity of the active oxidizing species. However, the catalytically active heme-iron species in P450 iterative oxidation cascades that involve mechanistically divergent pathways and distinct carbon atoms within a common substrate remains unexplored. Recently, we reported the enzymatic synthesis of tri-functionalized tirandamycin O (9) and O’ (10) using a bacterial P450 TamI variant and developed mechanistic hypotheses to explore their formation. Here, we report the ability of bacterial P450 TamI L295A to shift between different oxidizing species as it catalyzes the sequential epoxidation, hydroxylation and radical-catalyzed epoxide-opening cascade to create new tirandamycin antibiotics. We also provide evidence that the TamI peroxo-iron species could be a viable catalyst to enable nucleophilic epoxide opening in the absence of iron-oxo Compound I. Using site-directed mutagenesis, kinetic solvent isotope effects, artificial oxygen surrogates, end-point assays, and density functional theory (DFT) calculations, we provide new insights into the active oxidant species that P450 TamI employs to introduce its unique pattern of oxidative decorations.


Urology ◽  
2021 ◽  
Vol 25 (2) ◽  
Author(s):  
R.V. Savchuk ◽  
F.I. Kostyev ◽  
N.V. Shmatkova

The orthotopic ileocystoplasty is the most preferred urine derivation method for patients after removal of the bladder. The best quality of life, self-esteem, cosmetic appearance of one’s own body, and the possibility of physiological urination characterize the artificial bladder as the “gold standard” of urine derivation. There are a greater number of postoperative complications associated with the functionality of the neobladder, considering the complexity of orthotopic derivation of urine. The autocaturation is required in some patients day or night urinary incontinence, and in the other group, periodic urinary retention. Urinary retention is more common in women up to 43 % compared with 20 % in men, who need intermittent catheterization. The aim of investigation was to evaluate the possibility of pharmacological correction of contractile activity of mini-pigs neobladder in vivo, under the influence of new chemical compounds and the anticholinesterase drug nivalin. Materials and methods Experimental studies were performed on 21 female mini-pigs, with an average age of 6 to 14 months. The duration of the experiment was 12 months. Performing of enterocystometry in experimental animals is possible only under anesthesia and, accordingly, only part of the urodynamic parameters can be obtained. Results. The obtained results of in vivo experimental studies demonstrated the constrictor activity of the studied new chemical compounds. Compound I in comparison with the control group statistically significantly increased basal tone by 62.09 %, the amplitude of contractions by 37.34 %, and the duration of contractions by 35.71 %. The new chemical compound II, in comparison with the control group, showed less pronounced results of constrictor activity, so the basal tone statistically significantly increased by 38.86 %, and the amplitude of contractions by 15.0 %. Conclusion. Thus, under the influence of new chemical compounds in the conditions of an experimental artificial bladder, constrictor properties are proved, which require further research and study. In turn, cholinomimetic nivalin has prospects for use in urology, in particular in patients with hypoactive forms of artificial and neurogenic bladder.


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