Impact of Geometric Parameters,Charge, and Lipophilicity on Bioactivity of Armed Quinoxaline,Benzothiaole, and Benzothiazine: Pom Analyses of Antibacterial and Antifungal Activity

Abstract

A series of four different armed heterocyclic candidates; 1-(2-methyl-2,3-dihydro-1,3-benzothiazol-2-yl)acetone (2), 1-(3-methyl-4H-1,4-benzothiazin-2-yl)ethanone (3), 2-[(2-aminophenyl)dithio]aniline (4), and 3-hydroxy-3-methyl-4-(3-methyl-2-quinoxalinyl)-2-butanone (5) have been prepared and their microbial activities were evaluated. A correlation of the structure and activities relationships of these compounds with respect to molecular modeling, Lipinski Rule of Five, drug likeness, toxicity profiles, and other physico-chemical properties of drugs are described and verified experimentally.     

Deposition of Phosphate Nanoparticles onto Textile Fabrics via Sol-gel Method and Their Kinetics Desorption Studies

In this paper, phosphate nanoparticles were coated on cotton(CO) and polyester(PES) textile surfaces by sol-gel method using tetraethylorthosilicate(TEOS) and chloropropyltriethoxysilane(CPTS) as silica precursors. The deposited nanoparticles were observed with scanning electronic microscopy energy-dispersive X-ray spectroscopy (SEM-EDX). The release kinetics of phosphorus(P) from these textiles into the aqueous medium(Aq), acid(Ac), and basic(Ba) artificial sweats were then studied. The released amount of phosphorus was evaluated by the inductively coupled plasma(ICP) according to ISO NF EN 16711-2 procedure. The results revealed that the release of P into the aqueous medium is lower than in the artificial sweat. The kinetics data[the phosphorus desorption amount(mg/g) as a function of time] were modeled according to five models:the first order, the second order, the third order, simple Elovich and parabolic diffusion. The suitable model was chosen based on the coefficient of determination(R²) and the calculation of the sum of the absolute errors(EABS), which describes the error between the theoretical and experimental values. SEM observations were also carried out on the fabrics after desorption in order to show the impact of desorption on their morphology. Furthermore, the impact of P release on the tensile strength of CO and PES fabrics was investigated using a uniaxial tensile test. The thermal stability of all samples before and after desorption was assessed by thermogravimetric analysis(ATG).     

[Cd<Subscript>5</Subscript>(OH)(H<Subscript>2</Subscript>O)<Subscript>3</Subscript>][CH<Subscript>3</Subscript>CO<Subscript>2</Subscript>]<Subscript>9</Subscript>, a cadmium hydroxy-acetate compound with a layered network

[Cd₅(OH)(H₂O)₃][CH₃CO₂]₉ crystallizes in the triclinic system, with the space group P , a = 10.897(3) Å, b = 11.035(5) Å, c = 16.061(12) Å, = 96.83(7), = 95.31(8), = 118.22(6) and z = 2. Its structure has been determined using 9497 unique single crystal data. The final refinements let the agreement factors R₁ and wR₂(F²) converge to reach the respective values of 0.0548 and 0.0986. R₁ = 0.0338 for the 7264 unique data with I > 2(I). [Cd₅(OH)(H₂O)₃][CH₃CO₂]₉ is a cadmium hydroxide acetate compound with a bi-dimensional structure in which hydrogen bonds insure cohesion between layers stacked along the [1 10] direction. The inorganic network is built up of layers constituted of CdO₆ octahedra and CdO₇ pentagonal bi-pyramids sharing edge or corner.     

Preparation and coordination complex of the first imine-bridged tetrathiafulvalene-pyridine donor ligand

The first imine-bridged pyridyltetrathiafulvalene building block (TTF-CH=N-Py, 1) has been synthesized via the Schiff base condensation of formyltetrathiafulvalene and 2-aminopyridine. The preparation, X-ray crystal structure, electrochemical and magnetic characterization of a 1:1 copper complex [CuII(hfac)2(TTF-CH=N-Py)] (2) are reported. The crystal structure reveals that the imine N atom participates in chelation to the paramagnetic center, thus making this ligand an attractive precursor for the assembly of pi-d systems.     

Synthesis,characterization and coordination chemistry of substituted β-amino dicarbonyls

An efficient and facile method for the synthesis of novel structurally diverse β-amino dicarbonyl compounds is described by exploring the aza-Michael addition reaction in an aqueous medium as a key step. Thereby, 2-(aryl-disubstituted-amino-1-yl-methyl)-malonic acid diethyl esters were achieved in a good to excellent yields. These products were easily isolated with enough purity just by using simple recrystallization. The crystals of the compounds (17) and (24) have been obtained and studied by X-ray crystallographic analyses.     

Covalent Patterning of 2D MoS2

The development of an efficient method to patterning 2D MoS₂ into a desired topographic structure is of particular importance to bridge the way towards the ultimate device. Herein, we demonstrate a patterning strategy by combining the electron beam lithography with the surface covalent functionalization. This strategy allows us to generate delicate MoS₂ ribbon patterns with a minimum feature size of 2 μm in a high throughput rate. The patterned monolayer MoS₂ domain consists of a spatially well-defined heterophase homojunction and alternately distributed surface characteristics, which holds great interest for further exploration of MoS₂ based devices.     

Activation/driving force relationships for cyclopropylcarbinyl --> homoallyl-type rearrangements of radical anions

By using direct and indirect electrochemical methods, rate constants (ko) for cyclopropane ring opening of radical anions derived from the one-electron reduction of trans-1-benzoyl-2-phenylcyclopropane, trans-1-benzoyl-2-vinylcyclopropane, 2-methylenecyclopropyl phenyl ketone, spiro[anthracene-9,1'-cyclopropan-10-one], 3-cyclopropylcyclohex-2-en-1-one, and 3-(1-methylcyclopropyl)cyclohex-2-en-1-one were determined. Qualitatively, rate constants for ring opening of these (and other cyclopropyl- and cyclobutyl-containing radical anions) can be rationalized on the basis of the thermodynamic stability of the radical anion, the ability of substituents on the cyclopropyl group to stabilize the radical portion of the distonic radical anion, and the stability of the enolate portion of the distonic radical anion. On the basis of this notion, a thermochemical cycle for estimating deltaG(o) for ring opening was presented. For simple cyclopropyl-containing ketyl anions, a reasonable correlation between log(ko) and deltaG(o) was found, and stepwise dissociative electron transfer theory was applied to rationalize the results. Activation energies calculated with density functional theory (UB3LYP/6-31+G*) correlate reasonably well with measured log(ko). The derived log(ko) and deltaG(o) and log(ko) vs E(a) plots provide the basis for a "calibration curve" to predict rate constants for ring opening of radical anions derived from carbonyl compounds, in general.