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41.
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. 相似文献
42.
43.
[reaction: see text]. o-alkylation of C2V-symmetrical resorcinarene tetraesters 2 with 2 equiv of 1,3-difluoro-4,6-dinitrobenzene readily affords conformationally rigid octanitro resorcinarene 3, which is a potential scaffold for the design of supramolecular structures. 相似文献
44.
45.
Adel A.-H. Abdel-Rahman 《Monatshefte für Chemie / Chemical Monthly》2008,139(3):289-297
Summary. A series of peptide and dipeptide derivatives conjugated with an indazole residue were synthesized. The new compounds were
evaluated in vitro for cytotoxicity against Hepatitis-A virus (HAV-27), Herpes Simplex virus-1 (HSV-1), and Hepatitis-B virus (HBV) and showed moderate to high activity. 相似文献
46.
Summary Binary and ternary complexes of copper(II) with glycyl-L-tyrosine and an amino acid ester were investigated by potentiometric and spectrophotometric techniques. The kinetics of base hydrolysis of the above esters in the presence of copper(II)-glycyl-L-tyrosine complex was studied at 30°C. 相似文献
47.
Self-interstitial interactions causing volume expansion in bcc Fe are studied through an idealized microstructure evolution model in which only self-interstial atoms (SIAs) are inserted. Using a combination of non-equilibrium molecular dynamics simulations and a metadynamics algorithm, meta-stable SIA clusters are observed to nucleate and grow into dislocation loops or localized amorphous phases, both contributing to swelling behavior persisting well beyond the atomistic time scale. A non-monotonic local density variation with dose rate is found and attributed to competing evolutions of different defective structures. 相似文献
48.
Nadjette Debbouche Shaher Momani Adel Ouannas Mohd Taib Shatnawi Giuseppe Grassi Zohir Dibi Iqbal M. Batiha 《Entropy (Basel, Switzerland)》2021,23(3)
This article investigates a non-equilibrium chaotic system in view of commensurate and incommensurate fractional orders and with only one signum function. By varying some values of the fractional-order derivative together with some parameter values of the proposed system, different dynamical behaviors of the system are explored and discussed via several numerical simulations. This system displays complex hidden dynamics such as inversion property, chaotic bursting oscillation, multistabilty, and coexisting attractors. Besides, by means of adapting certain controlled constants, it is shown that this system possesses a three-variable offset boosting system. In conformity with the performed simulations, it also turns out that the resultant hidden attractors can be distributively ordered in a grid of three dimensions, a lattice of two dimensions, a line of one dimension, and even arbitrariness in the phase space. Through considering the Caputo fractional-order operator in all performed simulations, phase portraits in two- and three-dimensional projections, Lyapunov exponents, and the bifurcation diagrams are numerically reported in this work as beneficial exit results. 相似文献
49.
Austin B. Yongye Marc A. Giulianotti Adel Nefzi Richard A. Houghten Karina Martínez-Mayorga 《Journal of computer-aided molecular design》2010,24(3):225-235
The potential energy surfaces of chiral tetraamine Pt(II) coordination complexes were computed at the B3LYP/LANL2DZ level
of theory by a systematic variation of two dihedral angles: C12–C15–C34–C37 (θ) and C24–C17–C31–C48 (ψ) employing a grid resolution
of 30°. Potential energy surfaces calculated using density functional theory methods and Boltzmann-derived populations revealed
strong preference for one diasteromer of each series studied. In addition, natural bond orbital analysis show that the minima
are stabilized predominantly by a combination of electronic interactions between two phenyl groups, the phenyl groups and
the Pt2+ ion, as well as with the amine groups. Additional experimental characterization of the diasteroisomers studied here is in
progress and will permit further molecular modeling studies with the appropriate stereochemistry. 相似文献