Synthesis,in vitro antimicrobial assessment,and computational investigation of pharmacokinetic and bioactivity properties of novel trifluoromethylated compounds using in silico ADME and toxicity prediction tools

1,3-Dipolar cycloaddition reactions of a sugar-based trifluoromethylated nitrone-to-maleimide and allyl bromide afforded a series of cycloadducts in good yield. The same nitrone reacts with propargyl acetate lead, after rearrangement of 4-isoxazoline, to aziridine with good yield. The obtained compounds were evaluated for their in vitro antimicrobial potency. Additionally, we are interested in predicting their physicochemical parameters such as lipophilicity and bioactivity score as well as their pharmacokinetic properties such as absorption, distribution, metabolism, and excretion (ADME) such as plasma protein binding (PPB) penetration of the blood–brain barrier (BBB), human intestinal absorption (HIA), cellular permeability (PCaco-2), cell permeability of Madin–Darby canine kidney (PMDCK), P-glycoprotein (P-gp) efflux, CYP inducers, substrates and inhibitors’ skin and permeability (PS), and their toxicological behavior [mutagenicity, carcinogenicity, acute, environmental, cardiotoxicity (hERG inhibition)] using in silico computational methods. Also, we aimed to validate QSAR models for the elucidation of their antitarget using 32 sets of end-points (IC50, Ki and Kact). The obtained result provides good information about the pharmacotherapy potential and toxicity of the examined molecules with good compliance between in vitro antimicrobial and the predicted properties. Findings indicated and encouraged the use of these compounds and their derivatives for further in vivo evaluations in the design and the elucidation of the intrinsic mechanisms as well as the efficacy of the selected powerful drug.     

Crystal Growth and Structural Characterization of a Thiocyanato-Bridged Copper(I/II) Mixed-Valence Coordination Polymer

Crystallography Reports - A new mixed-valence coordination polymer [Cu3(SCN)4(DMSO)2] n (SCN– = thiocyanato and DMSO = dimethyl sulfoxide) was prepared and characterized by single crystal...     

On the M‐essential spectra of two‐group transport equations

In this paper, we deal with the M‐essential spectra of unbounded linear operators in Banach spaces where some generalizations of earlier work are given. Furthermore, we give an application from transport theory. Copyright © 2013 John Wiley & Sons, Ltd.     

Essential Spectra, Matrix Operator and Applications

This paper gives a survey on some recent results on the spectral theory of block operator matrices. We study the closeness in the product space and we give some conditions to characterize the essential spectra in the Browder resolvent set case. Furthermore, we apply the obtained results to several models such as delay equations, Sturm–Liouville problem and transport equations.     

Spectra of some block operator matrices and application to transport operators

In this paper a new concept for a 3×3 block operator matrix is studied on a Banach space. It is shown that, under certain conditions, it defines a closable operator and its essential spectra are determined. Application to transport operators in L₁-space is given.     

X-ray diffraction study of the structure of carboxymethylcellulose-cationic surfactant complexes.

We have investigated dilute aqueous solutions of an anionic polymer (carboxymethylcellulose) mixed with cationic surfactants of different chain lengths (dodecyl to octadecyl trimethylammonium bromides: DTAB, TTAB, CTAB and OTAB). The structures of the concentrated phases formed above the precipitation threshold were studied by X-ray diffraction. Different body-centred cubic structures with space groups Pm3n were observed in the presence of surfactant with a short aliphatic chain (DTAB), despite the fact that the polymer persistence length is comparable to the repeat distance of the structure (5 nm). For larger surfactant chain lengths (TTAB and CTAB), the structure of the precipitates can be either cubic (Pm3n) or 2D hexagonal depending on the initial surfactant and polymer concentrations. For still larger chain length (OTAB), the structure becomes lamellar. This structural evolution from micellar cubic towards 2D hexagonal and lamellar is attributed to the decrease of the local curvature of the surfactant aggregates, as observed for flexible synthetic polymers and short DNA fragments under similar conditions. Furthermore, the structure of the bulk complexes formed just below the precipitation threshold anticipates the structure seen in the precipitated phases.     

Fluorescent 2-(2′-hydroxybenzofuran)benzoxazole (HBBO) borate complexes: synthesis,optical properties,and theoretical calculations

The multi-step synthesis, structural and optical properties of original luminescent borate complexes derived from 2-(2′-hydroxybenzofuran)benzoxazole (HBBO) are reported. Functionalization at position 3 of the benzofuran ring was readily achieved through an electrophilic cyclization key step followed by a Sonogashira cross-coupling reaction. The optical properties of the resulting boron difluoride dyes highlight different photophysical behaviors depending on the nature of the substitution at position 3 of the benzofuran core (^tBu-phenylacetylene or NⁿBu₂-phenylacetylene). The NⁿBu₂-phenylacetylene moiety favors a sizeable intramolecular charge transfer as evidenced by a strong solvatochromism; a feature further confirmed by ab initio calculations.     

Synthesis,structure, spectroscopic investigations,and computational studies of optically pure β-ketoamide

Chemical preparation, X-ray single crystal diffraction, IR and NMR spectroscopic investigations of a novel nonlinear optical organic compound (C₁₇H₂₂NO₂Cl) are described. The compound crystallizes in the orthorhombic system with the non-centrosymmetric sp. gr. P2₁2₁2₁. In the crystal structure, molecules are interconnected by N–H…O hydrogen bonds forming infinite chains along a axis. The Hirshfeld surface and associated fingerprint plots of the compound are presented to explore the nature of intermolecular interactions and their relative contributions in building the solid-state architecture. The molecular HOMO–LUMO compositions and their respective energy gaps are also drawn to explain the activity of the compound. The first hyperpolarizability β_tot of the title compound is determined using DFT calculations. The optical properties are also investigated by UV–Vis absorption spectrum.     

Aggregate formation in aqueous solutions of carboxymethylcellulose and cationic surfactants

The addition of cationic surfactants to an aqueous solution of an anionic polymer, carboxymethylcellulose (carboxyMC), causes the spontaneous formation of aggregates in a certain range of concentrations. Here we studied two surfactants, dodecyl and hexadecyl trimethylammonium bromide (DTAB and CTAB, respectively). Using different techniques (light scattering, potentiometry, viscosimetry, and zetametry), we found that a simple lengthening of the surfactant tail length by four CH2 groups drastically changes the aggregate morphology, size, and charge. We explored in detail how the surfactant and polymer concentrations act on these systems.     

On the essential spectra of coupled operators matrix and application

We define an abstract setting to treat essential spectra of unbounded coupled operator matrix. We prove a well‐posedness result and develop a spectral theory which also allows us to prove an amelioration to many earlier works. We point out that a concrete example from integro‐differential equation fit into this abstract framework involving a general class of regular operator in L₁ spaces.