Binding affinity prediction for binary drug–target interactions using semi-supervised transfer learning

Journal of Computer-Aided Molecular Design - In the field of drug–target interactions prediction, the majority of approaches formulated the problem as a simple binary classification task....     

Memory Effects in High-Dimensional Systems Faithfully Identified by Hilbert–Schmidt Speed-Based Witness

A witness of non-Markovianity based on the Hilbert–Schmidt speed (HSS), a special type of quantum statistical speed, has been recently introduced for low-dimensional quantum systems. Such a non-Markovianity witness is particularly useful, being easily computable since no diagonalization of the system density matrix is required. We investigate the sensitivity of this HSS-based witness to detect non-Markovianity in various high-dimensional and multipartite open quantum systems with finite Hilbert spaces. We find that the time behaviors of the HSS-based witness are always in agreement with those of quantum negativity or quantum correlation measure. These results show that the HSS-based witness is a faithful identifier of the memory effects appearing in the quantum evolution of a high-dimensional system with a finite Hilbert space.     

Separation of trace amount of silver using dispersive liquid-liquid based on solidification of floating organic drop microextraction

In the present work, dispersive liquid-liquid microextraction based on solidification of floating organic drop was developed as a simple and rapid technique for separation of silver ions from aqueous samples. In this technique, 700 μL 0.02% of 5-(4'-dimethylamino benzyliden)-rhodanine (chelating agent) was added into the 10 mL analyte sample in a test tube and 30.0 μL 1-undecanol (extraction solvent) was injected shortly thereafter. The test tubes were sonicated, centrifuged and then some effective parameters on extraction and complex formation, such as type and volume of extraction and disperser solvent, pH, the amount of chelating agent and extraction time were optimized. The effect of the interfering ions on the analytes recovery was also investigated. The calibration graph was linear in the range of 0.10-10.0 ng mL(-1) with detection limit of 0.056 ng mL(-1) (n=8). The relative standard deviation (RSD) was ±4.3% (n=8, C=5.0 ng mL(-1)) and the enrichment factor was 250.0. The proposed method was applied for extraction and determination of silver in different water samples.     

Microwave-assisted efficient, one-pot, three-component synthesis of 3,5-disubstituted 1,2,4-oxadiazoles under solvent-free conditions

A novel synthesis of 1,2,4-oxadiazoles is described from a one-pot, three-component reaction between nitriles, hydroxylamine, and aldehydes under microwave irradiation and solvent-free conditions in excellent yields.     

Synthesis and characterization of new derivatives of bis(1,4-diazepinium) salts and bis(γ-substituted pentamethine cyanine(dyes using vinamidinium salt

The preparation of several bis(1,4-diazepinium) salts from the reaction of three 1,2-diamines with a bis(vinamidinium) salt is described. Bis(γ-substituted pentamethine cyanine(dyes are also prepared from the reaction of vinamidinium salt with 1,2-dimethylquinolinium perchlorate and 1,2,3,3-tetramethyl-3H-indolium perchlorate. Data from elemental analyzes, IR, ¹H-NMR, ¹³C-NMR, and mass spectra (MS) confirm the molecular structure of the obtained products.     

Spectral and molecular docking studies of nucleic acids/protein binding interactions of a novel organometallic palladium (II) complex containing bioactive PTA ligands: Its synthesis,anticancer effects and encapsulation in albumin nanoparticles

The organometallic palladium complex with nitrogen-containing heterocycles is a potent antitumor agent. Coordination of phosphorus ligands to organometallic complexes increases their hydrophilicity, promotes ligand−DNA interactions and damage level to cancer cells, and blocks division in target cells. In this study, a phosphaadamantane palladium complex ([Pd{(C,N)- (C₁₂H₈NH₂)} (PTA) Cl], PTA = 1,3,5-Triaza-7-phosphaadamantane) ( 2 ) was synthesized via the reaction of biologically active PTA with binuclear palladacycles [Pd₂{(C,N)-(C₁₂H₈NH₂)}₂(μ-Cl)₂] ( 1 ). In vitro studies of the complex with DNA (calf-thymus) explored by UV–Vis, emission titration, circular dichroism and helix melting methods showed that the complex interacts with DNA via an intercalative mechanism. Furthermore, competitive binding studies using warfarin, digoxin and ibuprofen site markers containing definite binding sites revealed the binding of the complex to site I on bovine serum albumin. The in vitro release mechanism of the palladium complex exhibited a biphasic pattern characterized by an initial burst release followed by a slower sustained release. Ultimately, in vitro evaluation of cytotoxicity and cell death showed that the complexes were able to decrease the viability of human cancer cell lines (MCF-7 and Jurkat) in a dose-dependent manner, but lower decreases were observed in the viability of normal fibroblast cells ASF-4 at the dosages evaluated. Finally, the order of in vitro anticancer activities was found to be consistent with the DNA-binding affinities.     

Efficient synthesis of imidazo[1,2-a]pyridin-3(2H)-ones

2-Aminopyridines react with diaroylacetylenes to produce imidazo[1,2-a]pyridin-3(2H)-ones in good to excellent yields.     

Design and analysis of a metallic waveguide with a DAST cap for continuously phase-matched terahertz difference frequency generation

We present a novel source for continuous terahertz (THz) wave generation using an organic ionic salt, 4-dimethylamino-N-methyl-4-stilbazolium-tosylate (DAST). THz waves are generated based on difference frequency generation (DFG) in the device. Phase matching condition and THz generation between 1.3 THz and 2.7 THz, for optical pump around 1.6 μm, are investigated. Our calculations predict that the device produces a relatively high THz output power of 11.07 μW from a 4 cm long waveguide at 2 THz.     

Investigation of the quantum dot infrared photodetectors dark current

Quantum dot infrared photodetectors (QDIPs) are more efficient than other types of semiconductor based photodetectors; so it has become an actively developed field of research. In this paper quantum dot infrared photodetector dark current is evaluated theoretically. This evaluation is based on the model that was developed by Ryzhii et al. Here it is assumed that both thermionic emission and field-assisted tunneling mechanisms determine the dark current of QDIPs; moreover we have considered Richardson effect, which has not been taken into account in previous research. Then a new formula for estimating average number of electrons in a quantum dot infrared photodetector is derived. Considering the Richardson effect and field-assisted tunneling mechanisms in the dark current improves the accuracy of algorithm and causes the theoretical data to fit better in the experiment. The QDIPs dark current temperature and biasing voltage dependency, contribution of thermionic emission and field-assisted tunneling at various temperatures and biasing voltage in the QDIPs dark current are investigated. Moreover, the other parameter effects like quantum dot (QD) density and QD size effect on the QDIPs dark current are investigated.     

Crystal structures and in vitro anticancer studies on new unsymmetrical copper(II) Schiff base complexes derived from meso-1,2-diphenyl-1,2-ethylenediamine: a comparison with related symmetrical ones

Two new unsymmetrical copper(II) Schiff base complexes, [CuLⁿ(py)]ClO₄ (n = 1, 2) in which Lⁿ represents a tridentate N₂O type Schiff base ligand, were synthesized. Lⁿs were derived from monocondensation of meso-1,2-diphenyl-1,2-ethylenediamine with salicylaldehyde or 3-methoxysalicylaldehyde. The reaction between [CuLⁿ(py)]ClO₄ and other salicylaldehyde derivatives resulted in new N₂O₂ unsymmetrical tetradentate Cu^II complexes, CuL^3–6. Crystal structures of [CuL¹(py)]ClO₄, CuL⁴, and CuL⁵ were obtained. These new complexes as well as a series of related symmetrical ones (i.e. CuL^7–12) were tested for their in vitro anticancer activity against human liver cancer cell line (Hep-G2) by MTT and apoptosis assay. All of the complexes showed considerable cytotoxic activity against tumor cell lines (IC₅₀ = 5.13–16.24 μg mL^?1). The symmetrical CuL⁷ was the most potent anticancer derivative (IC₅₀ = 5.13 μg mL^?1) compared to the control drug 5-FU (IC₅₀ = 5.4 μg mL^-1, p < 0.05). Flow cytometry experiments showed that the copper derivatives especially [CuL²(py)]ClO₄ and CuL⁷ induced more apoptosis on Hep-G2 tumor cell lines compared to 5-FU.