Effect of Heat Treatment on Dendritic Segregation and High-Temperature Strength of Single Crystals of Ni3Al-Base Rhenium-Alloyed Intermetallic Alloys

Metal Science and Heat Treatment - The nature of stability of dendritic microsegregation of rhenium in single crystals of intermetallic (γ′ + γ) alloys based on γ′-Ni3Al...     

Peculiarities of Sorption of Copper(II) Ions by Modified Wool Keratin

Protection of Metals and Physical Chemistry of Surfaces - The results of studying the equilibrium and kinetics of Cu2+ ions’ sorption from aqueous solutions by the initial and modified wool...     

State and Properties of a Carbon Sorbent Modified with a Bioactive Substance

Protection of Metals and Physical Chemistry of Surfaces - A method for introducing small amounts of betulin (up to 1 wt %) into a mesoporous carbon material with a preset specific surface area of...     

Thermal Stability of KU-2*8 Sulfocation Exchanger in Contact with Nitric Acid under Isochoric Conditions

Protection of Metals and Physical Chemistry of Surfaces - The thermal stability of KU-2*8 cation exchanger mixed with 4 and 12 mol/L nitric acids is studied via differential scanning calorimetry...     

Functional Composite Adsorbents Based on Metal-Organic Frameworks in a Carbon Matrix Applied for Methane Storage

Protection of Metals and Physical Chemistry of Surfaces - In the present work, a method for producing new shaped composite materials by introducing a metal-organic framework structure Cu-BTC110...     

Cleaning of Humidified Gas Media from Benzene Using Active Carbons Modified by Fullerenes

Protection of Metals and Physical Chemistry of Surfaces - Comparison of methods for modification of active carbon by fullerenes with and without a stabilizer is presented. The possibility of...     

Pharmacophore Synergism in Diverse Scaffold Clinches in Aurora Kinase B

Aurora kinase B (AKB) is a crucial signaling kinase with an important role in cell division. Therefore, inhibition of AKB is an attractive approach to the treatment of cancer. In the present work, extensive quantitative structure–activity relationships (QSAR) analysis has been performed using a set of 561 structurally diverse aurora kinase B inhibitors. The Organization for Economic Cooperation and Development (OECD) guidelines were used to develop a QSAR model that has high statistical performance (R²_tr = 0.815, Q²_LMO = 0.808, R²_ex = 0.814, CCC_ex = 0.899). The seven-variable-based newly developed QSAR model has an excellent balance of external predictive ability (Predictive QSAR) and mechanistic interpretation (Mechanistic QSAR). The QSAR analysis successfully identifies not only the visible pharmacophoric features but also the hidden features. The analysis indicates that the lipophilic and polar groups—especially the H-bond capable groups—must be present at a specific distance from each other. Moreover, the ring nitrogen and ring carbon atoms play important roles in determining the inhibitory activity for AKB. The analysis effectively captures reported as well as unreported pharmacophoric features. The results of the present analysis are also supported by the reported crystal structures of inhibitors bound to AKB.     

Study of the Electrochemical Behavior of N-Substituted-4-Piperidones Curcumin Analogs: A Combined Experimental and Theoretical Approach

The electrochemical behavior of N-methyl- and N-benzyl-4-piperidone curcumin analogs were studied experimentally and theoretically. The studied compounds present different substituents at the para position in the phenyl rings (-H, -Br, -Cl, -CF₃, and -OCH₃). We assessed their electrochemical behavior by differential pulse and cyclic voltammetry, while we employed density functional theory (DFT) M06 and M06-2x functionals along with 6-311+G(d,p) basis set calculations to study them theoretically. The results showed that compounds suffer a two-electron irreversible oxidation in the range of 0.72 to 0.86 V, with surface concentrations ranging from 1.72 × 10⁻⁷ to 5.01 × 10⁻⁷ mol/cm². The results also suggested that the process is diffusion-controlled for all compounds. M06 DFT calculations showed a better performance than M06-2x to obtain oxidation potentials. We found a good correlation between the experimental and theoretical oxidation potential for N-benzyl-4-piperidones (R² = 0.9846), while the correlation was poor for N-methyl-4-piperidones (R² = 0.3786), suggesting that the latter suffer a more complex oxidation process. Calculations of the BDEs for labile C-H bonds in the compounds suggested that neither of the two series of compounds has a different tendency for a proton-coupled electron transfer (PCET) oxidation process. It is proposed that irreversible behavior is due to possible dimerization of the compounds by Shono-type oxidation.