Combination and tricombination therapy to destabilize the structural integrity of COVID-19 by some bioactive compounds with antiviral drugs: insights from molecular docking study

Structural Chemistry - Recently, the SARS-CoV-2 (COVID-19) pandemic virus has been spreading throughout the world. Until now, no certified drugs have been discovered to efficiently inhibit the...     

The Binary Mixtures of Lambda-Cyhalothrin,Chlorfenapyr, and Abamectin,against the House Fly Larvae,Musca domestica L.

The house fly Musca domestica L. is one of the medical and veterinary pests that can develop resistance to different insecticides. Mixing insecticides is a new strategy for accelerating pest control; furthermore, it can overcome insect resistance to insecticides. This study aims to evaluate three insecticides, chlorfenapyr, abamectin, and lambda-cyhalothrin, individually and their binary mixtures against 2nd instar larvae of M. domestica laboratory strain. Chlorfenapyr exhibited the most toxic effect on larvae, followed by abamectin then the lambda-cyhalothrin. The half-lethal concentrations (LC₅₀) values were 3.65, 30.6, and 94.89 ppm, respectively. These results revealed that the high potentiation effect was the mixture of abamectin/chlorfenapyr in all the mixing ratios. In contrast, the tested combination of lambda-cyhalothrin/abamectin showed an antagonism effect at all mixing ratios against house fly larvae. The total protein, esterases, glutathione-S-transferase (GST), and cytochrome P-450 activity were also measured in the current investigation in the larvae treated with chlorfenapyr. Our results indicate that GST may play a role in detoxifying chlorfenapyr in M. domestica larvae. The highest activity of glutathione-S-transferase was achieved in treated larvae with chlorfenapyr, and an increase in cytochrome P-450 activity in the larvae was observed post-treatment with Abamectin/chlorfenapyr.     

Steam pretreatment of douglas-fir wood chips

Douglas-fir sapwood and heartwood were impregnated with SO₂ and steam exploded at three severity levels, and the cellulose-rich, water-insoluble component was enzymatically hydrolyzed. The high-severity conditions resulted in near complete solubilization and some degradation of hemicelluloses and a significant improvement in the efficiency of enzymatic digestibility of the cell ulose component. At lower severity, some of the hemicellulose remained un hydrolyzed, and the cellulose present in the pretreated solids was not readily hydrolyzed. The medium-severity pretreatment conditions proved to be a good compromise because they improved the enzymatic hydrolyzability of the solids and resulted in the recovery of the majority of hemicellulose in a monomeric form within the water-soluble stream. Sapwood-derived wood chips exhibited a higher susceptibility to both pretreatment and hydrolysis and, on steam explosion, formed smaller particles as compared to heartwood-derived wood chips.

     

Theoretical Investigation by DFT and Molecular Docking of Synthesized Oxidovanadium(IV)-Based Imidazole Drug Complexes as Promising Anticancer Agents

Vanadium compounds have been set in various fields as anticancer, anti-diabetic, anti-parasitic, anti-viral, and anti-bacterial agents. This study reports the synthesis and structural characterization of oxidovanadium(IV)-based imidazole drug complexes by the elemental analyzer, molar conductance, magnetic moment, spectroscopic techniques, as well as thermal analysis. The obtained geometries were studied theoretically using density functional theory (DFT) under the B3LYP level. The DNA-binding nature of the ligands and their synthesized complexes has been studied by the electronic absorption titrations method. The biological studies were carried with in-vivo assays and the molecular docking method. The EPR spectra asserted the geometry around the vanadium center to be a square pyramid for metal complexes. The geometries have been confirmed using DFT under the B3LYP level. Moreover, the quantum parameters proposed promising bioactivity of the oxidovanadium(IV) complexes. The results of the DNA-binding revealed that the investigated complexes bind to DNA via non-covalent mode, and the intrinsic binding constant (K_b) value for the [VO(SO₄)(MNZ)₂] H₂O complex was promising, which was 2.0 × 10⁶ M⁻¹. Additionally, the cytotoxic activity of the synthesized complexes exhibited good inhibition toward both hepatocellular carcinoma (HepG-2) and human breast cancer (HCF-7) cell lines. The results of molecular docking displayed good correlations with experimental cytotoxicity findings. Therefore, these findings suggest that our synthesized complexes can be introduced as effective anticancer agents.     

Spectrophotometric determination of enzymatically generated hydrogen peroxide using Sol-Gel immobilized horseradish peroxidase

Peroxidase entrapment in different Sol-Gel matrices was successful. The enzyme did not show a decrease in activity for at least 2 months as well as storage at room temperature and dry condition for periods exceeding 3 weeks. It was evident that the enzymatic activity was a function in the type of the alkoxysilane precursor. In addition, the optimum temperature which resulted in maximum enzymatic activity was also dependent on the type of Sol-Gel matrix. Excellent results were obtained for the determination of glucose in serum samples using soluble glucose oxidase in conjunction with the Sol-Gel entrapped peroxidase. The enzymatically produced hydrogen peroxide is oxidized by the entrapped peroxidase yielding oxygen which oxidizes the faint blue variamine blue into the intensely violet colored species (the molar absorptivity is about 1.8 x 10(4) 1 mol(-1) cm(-1)). The characteristics of this chromogenic system as well as optimized conditions for its use in the spectrophotometric determination of enzymatically generated hydrogen peroxide were investigated. Excellent agreement between the results obtained by the proposed method and the widely used standard method, utilizing a commercial reagents kit, was always observed.     

Laser control of double proton transfer in porphycenes: towards an ultrafast switch for photonic molecular wires

Electronic excitation energy transfer along a molecular wire depends on the relative orientation of the electronic transition dipole moments of neighboring chromophores. In porphycenes, this orientation is changed upon double proton transfer in the electronic ground state. We explore the possibility to trigger such a double proton transfer reaction by means of an infrared pump-dump laser control scheme. To this end, a quantum chemical characterization of an asymmetrically substituted porphycene is performed using density functional theory. Ground state geometries, the topology of the potential energy surface for double proton transfer, and \(\hbox{S}_0\rightarrow\hbox{S}_1\) transition energies are compared with the parent compound porphycene and a symmetric derivative. Employing a simple two-dimensional model for the double proton transfer, which incorporates sequential and concerted motions, quantum dynamics simulations of the laser-driven dynamics are performed which demonstrate tautomerization control. Based on the orientation of the transition dipole moments, this tautomerization may lead to an estimated change in the Förster transfer coupling of about 60%.     

Synthesis and Biological Activity Screening of Newly Synthesized Trimethoxyphenyl-Based Analogues as Potential Anticancer Agents

A group of novel trimethoxyphenyl (TMP)-based analogues were synthesized by varying the azalactone ring of 2-(3,4-dimethoxyphenyl)-4-(3,4,5-trimethoxybenzylidene)oxazolone 1 and characterized using NMR spectral data as well as elemental microanalyses. All synthesized compounds were screened for their cytotoxic activity utilizing the hepatocellular carcinoma (HepG2) cell line. Compounds 9, 10 and 11 exhibited good cytotoxic potency with IC₅₀ values ranging from 1.38 to 3.21 μM compared to podophyllotoxin (podo) as a reference compound. In addition, compounds 9, 10 and 11 exhibited potent inhibition of β-tubulin polymerization. DNA flow cytometry analysis of compound 9 shows cell cycle disturbance at the G2/M phase and a significant increase in Annexin-V-positive cells compared with the untreated control. Compound 9 was further studied regarding its apoptotic potential in HepG2 cells; it decreased the level of MMP and Bcl-2 as well as boosted the level of p53 and Bax compared with the control HepG2 cells.     

Collective mass parameters in the nuclear fission process

The theory of nuclear fission process is considered. The effective mass parameters are calculated as a function of the following collective coordinates: the separation between the centres of harmonic oscillators, the mass asymmetry parameter and the necking parameter. Numerical calculations are carried out for the fission of²³⁶U and²³⁸U nuclei. Symmetric and asymmetric cases are considered. From the present calculation we see the importance of taking into account the necking parameter as a dynamical collective coordinate.     

Synthesis and Anticancer Activity of New Thiophene,Thiazolyl-Thiophene,and Thienopyridine Derivatives

Russian Journal of General Chemistry - New 4-acetyl-5-anilino-N-arylthiophene-2-carboxamide derivatives have been synthesized by reaction of 2-acetyl-3-oxo-N-phenylbutanethioamide with three...     

Synthesis and Characterization of Some Novel Thiazole Derivatives and Their Applications as Corrosion Inhibitors for Zinc in 1 M Hydrochloric Acid Solution

Russian Journal of Electrochemistry - The influence of corrosion inhibition of some thiazole derivatives, namely: 2-(3,5-dimethyl-4-(p-tolyldiazenyl)-1H-pyrazole-1-yl)thiazol-5(4H)-one,...