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611.
Lamya H. Al-Wahaibi Bahaa G. M. Youssif Ehab S. Taher Ahmed H. Abdelazeem Antar A. Abdelhamid Adel A. Marzouk 《Molecules (Basel, Switzerland)》2021,26(16)
A novel series of tri-aryl imidazole derivatives 5a–n carrying benzene sulfonamide moiety has been designed for their selective inhibitory against hCA IX and XII activity. Six compounds were found to be potent and selective CA IX inhibitors with the order of 5g > 5b > 5d > 5e > 5g > 5n (Ki = 0.3–1.3 μM, and selectivity ratio for hCA IX over hCA XII = 5–12) relative to acetazolamide (Ki = 0.03 μM, and selectivity ratio for hCA IX over hCA XII = 0.20). The previous sixth inhibitors have been further investigated for their anti-proliferative activity against four different cancer cell lines using MTT assay. Compounds 5g and 5b demonstrated higher antiproliferative activity than other tested compounds (with GI50 = 2.3 and 2.8 M, respectively) in comparison to doxorubicin (GI50 = 1.1 M). Docking studies of these two compounds adopted orientation and binding interactions with a higher liability to enter the active side pocket CA-IX selectively similar to that of ligand 9FK. Molecular modelling simulation showed good agreement with the acquired biological evaluation. 相似文献
612.
Dimensionality reduction and polynomial chaos acceleration of Bayesian inference in inverse problems
We consider a Bayesian approach to nonlinear inverse problems in which the unknown quantity is a spatial or temporal field, endowed with a hierarchical Gaussian process prior. Computational challenges in this construction arise from the need for repeated evaluations of the forward model (e.g., in the context of Markov chain Monte Carlo) and are compounded by high dimensionality of the posterior. We address these challenges by introducing truncated Karhunen–Loève expansions, based on the prior distribution, to efficiently parameterize the unknown field and to specify a stochastic forward problem whose solution captures that of the deterministic forward model over the support of the prior. We seek a solution of this problem using Galerkin projection on a polynomial chaos basis, and use the solution to construct a reduced-dimensionality surrogate posterior density that is inexpensive to evaluate. We demonstrate the formulation on a transient diffusion equation with prescribed source terms, inferring the spatially-varying diffusivity of the medium from limited and noisy data. 相似文献
613.
Stephen E. Bechtel Nivine T. Youssef M. Gregory Forest Hong Zhou Kurt W. Koelling 《Rheologica Acta》2001,40(4):373-383
A model for oscillating free surface jet flow of a fluid from an elliptical orifice, together with experimental measurements,
can be exploited to characterize the elongational viscosity of non-Newtonian inelastic fluids. The oscillating jet flow is
predominantly elongational, with a small strain that oscillates rapidly between large and zero strain rates. We find that
to reproduce the experimentally observed steady oscillating jet flow in model simulations, the assumed form of the non-Newtonian
viscosity as a function of strain rate must have zero gradient, i.e., be Newtonian, at zero strain rate (a behavior exhibited,
in general, by real inelastic fluids). We demonstrate that the Cross, Carreau, Prandtl-Eyring, and Powell-Eyring forms, although
they have finite viscosity at zero strain rate, have either nonzero or even unbounded gradient at zero, and hence are unable
to model oscillating jet behavior. We propose a new non-Newtonian viscous form which has all of the desirable features of
existing forms (high and low strain rate plateaus, with adjustable location and steepness of the transition) and the additional
feature of Newtonian behavior at low strain rates.
Received: 7 February 2000 Accepted: 31 October 2000 相似文献
614.
Mohamed Ali Ben Aissa Sabri Hassen Youssef Arfaoui 《International journal of quantum chemistry》2019,119(6):e25837
Chalcogen bonding is a noncovalent interaction, highly similar to halogen and hydrogen bonding, occurring between a chalcogen atom and a nucleophilic region. Two density functional theory (DFT) approaches B3LY-D3 and B97-D3 were performed on a series of complexes formed between CX2 (X = S, Se, Te) and diazine (pyridazine, pyrimidine and pyrazine). Chalcogen atoms prefer interacting with the lone pair of a nitrogen atom rather than with the π-cloud of an aromatic ring. CTe2 and CSe2 form a stronger chalcogen bond than CS2. The electrostatic potential of CX2 (X = S, Se and Te) reveals the presence of two equivalent σ-holes, one on each chalcogen atom. These CX2 molecules interact with diazine giving rise to supramolecular interactions. Wiberg bond index and second-order perturbation theory analysis in NBO were performed to better understand the nature of the chalcogen bond interaction. 相似文献
615.
Marwa H. Ahmed Maher A. El‐Hashash Magda I. Marzouk Abeer M. El‐Naggar 《Journal of heterocyclic chemistry》2019,56(1):114-123
New pyrazole, oxazole, and pyridine derivatives bearing naphthalene and furan moieties have been prepared by condensing 3‐(furan‐2‐yl)‐1‐(naphthalen‐2‐yl)prop‐2‐en‐1‐one 1 with different nitrogen and carbon nucleophiles such as hydrazine, hydroxylamine, cyclohexanone, cyclopentanone, ethyl cyanoacetate, and malononitrile, respectively. Cyclization of chalcone 1 with malononitrile in refluxing ethanol and ammonium acetate gave the corresponding dihydropyridine, which was condensed with different carbon electrophilic reagents such as ethyl cyanoacetate, ethyl acetoacetate, formamide, and acetic anhydride to yield the pyridine derivatives 13 – 16 . Elemental and spectroscopic evidences characterized all the newly synthesized compounds. All of the newly synthesized compounds were tested in vitro for their anti‐proliferative activities against HePG‐2 and MCF‐7 cell lines. Compounds 11 , 8 , and 15 displayed promising growth inhibitory effect toward the two cell lines compared with the standard drug doxorubicin. 相似文献
616.
Yasmeen M. Ali Mahmoud F. Ismail Fatma S. M. Abu El‐Azm Magda I. Marzouk 《Journal of heterocyclic chemistry》2019,56(9):2580-2591
In an endeavor to develop antitumor agents, we made a credible survey regarding synthesis, structure, and pharmacological assay of novel pyridazine derivatives, so that 2‐((6‐(4‐chloro‐3‐methylphenyl)pyridazin‐3‐yl)oxy)acetohydrazide 3 was utilized as scaffold to build novel compounds 4 – 19 by reaction with various electrophilic reagents, followed by determination and explanation atropisomerism phenomena and tauomerism ratio such as keto‐enol and lactam–lactim tautomers for some synthesized compounds. In vitro, these compounds were screened for antitumor efficacy versus two cell lines, namely, hepatocellular carcinoma and mammary gland breast cancer, by using MTT assay. Among the examined compounds, compound 16 was exhibited promising potent activity (IC50 = 8.67 ± 0.7 μM) versus HepG2 cell line. Meanwhile, compounds 3 and 16 were manifested the very highest efficacy (IC50 = 5.68 ± 0.6 and 9.41 ± 0.9 μM) versus MCF‐7 cell line. 相似文献
617.
Abdoullah Bimoussa Yassine Koumya Abdesselam Abouelfida Moulay Youssef Ait Itto Abdelaziz Benyaich Olivier Mentre El Mostafa Ketatni Aziz Auhmani Abdelwahed Auhmani 《Acta Crystallographica. Section C, Structural Chemistry》2019,75(6):623-632
Treatment of thiosemicarbazones prepared from sesquiterpenes with ethyl 2‐bromoacetate in the presence of sodium acetate afforded the corresponding thiazolidin‐4‐ones. The structures of all the newly synthesized compounds were established by considering spectral and single‐crystal X‐ray diffraction data. The title compound, ethyl 2‐((Z)‐2‐{(Z)‐[(1aR,5aR,9aS)‐1,1‐dichloro‐1a,5,5,7‐tetramethyl‐1a,2,3,4,5,5a,8,9‐octahydro‐1H‐benzo[a]cyclopropa[b][7]annulen‐8‐ylidene]hydrazono}‐4‐oxothiazolidin‐3‐yl)acetate, C23H31Cl2N3O3S, 5 , crystallizes in the orthorhombic noncentrosymmetric space group P212121 with Z = 4. Within the molecule in the crystal structure, the cyclohexene ring has an envelope conformation and the cycloheptane ring, to which it is fused, has a boat conformation. In the crystal, molecules are linked by C—H…Cl hydrogen bonds forming chains propagating along the b‐axis direction. The absolute configuration of the molecule in the crystal could be fully confirmed from anomalous dispersion effects [Flack parameter = ?0.04 (2)]. Thiosemicarbazones 1 and 2 are efficient inhibitors for steel corrosion in 1 M H2SO4 solution, with a maximum efficiency of 92.28% at 10?3 M. Furthermore, thiosemicarbazone compounds were found to be more efficient than thiazolidin‐4‐one derivatives. In addition, cyclic voltammetry was used to characterize the tested molecules, as well to estimate the experimental value of the energy band gap. 相似文献
618.
We use the Pair Approximation method to analyze the magnetic and magnetocaloric behaviors of diluted mixed spin ${\rm S_A}$=1 and spin ${\rm S_B}$=1/2 with the anisotropic Heisenberg model, on a cubic lattice with coordination number $z$=6. Our system is described in presence of an external magnetic field; the phase diagram and thermodynamic properties related to the concentration of magnetic atom (A or B) and the single ion anisotropy are constructed and discussed. Special attention is paid to magnetocaloric properties provided by isothermal entropy change as well as the cooling capacity. These cooling power keys are plotted and discussed as a function of interaction anisotropy and magnetic component concentration of two sublattices ions A and B. Numerical results show a double peak structure in the entropy change curve and the inverse magnetocaloric effect related to the presence of the negative single-ion anisotropy. 相似文献
619.
Green-Naghdi (G-N) theory of thermoelasticity is employed to study the deformation of micropolar thermoelastic solid with voids considering the influence of varions sources acting on the plane surface.... 相似文献
620.
带球形空腔的广义热弹性无限大材料的弹性模量和传热系数与材料参考温度的相关性 总被引:2,自引:1,他引:1
利用具某一松弛时间的广义热弹性方程求解了带球形空腔的无限大材料问题.该材料的弹性模量和传热系数是可变的.空腔的内表面没有力作用,但有热冲击作用.利用Laplace变换求得直接逼近解.数值求解了Laplace逆变换.给出了温度、位移和应力的分布图. 相似文献