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排序方式: 共有350条查询结果,搜索用时 31 毫秒
31.
Taha MO Habash M Al-Hadidi Z Al-Bakri A Younis K Sisan S 《Journal of chemical information and modeling》2011,51(3):647-669
The significant role played by docking algorithms in drug discovery combined with their serious pitfalls prompted us to envisage a novel concept for validating docking solutions, namely, docking-based comparative intermolecular contacts analysis (dbCICA). This novel approach is based on the number and quality of contacts between docked ligands and amino acid residues within the binding pocket. It assesses a particular docking configuration on the basis of its ability to align a set of ligands within a corresponding binding pocket in such a way that potent ligands come into contact with binding site spots distinct from those approached by low-affinity ligands and vice versa. In other words, dbCICA evaluates the consistency of docking by assessing the correlation between ligands' affinities and their contacts with binding site spots. Optimal dbCICA models can be translated into valid pharmacophore models that can be used as 3-D search queries to mine structural databases for new bioactive compounds. dbCICA was implemented to search for new inhibitors of candida N-myristoyl transferase as potential antifungal agents and glycogen phosphorylase (GP) inhibitors as potential antidiabetic agents. The process culminated in five selective micromolar antifungal leads and nine GP inhibitory leads. 相似文献
32.
Mekheimer Kh. S. El Shehawey Elsayed F. Elaw A. M. 《International Journal of Theoretical Physics》1998,37(11):2895-2920
We analyze the mechanics of peristaltic pumpingof a particle-fluid suspension in a channel. Aperturbation series (to second order) in dimensionlesswave number of an infinite harmonic travelling wave is used to obtain an explicit form for thevelocities and a relation between the flow rate and thepressure gradient in terms of the Reynolds number,concentration of the particles, suspension parameters, and the occlusion. We discuss the effect of theconcentration of the particles, the Reynolds number, andthe wave number on the pressure rise, peristalticpumping, augmented pumping, and backward pumping. We also discuss the phenomenon oftrapping. 相似文献
33.
Elsayed M. Elsaye Faris Alzahrani Ibrahim Abbas N. H. Alotaibi 《Journal of Applied Analysis & Computation》2020,10(1):282-296
In this paper, we study the behavior of the difference equation $x_{n+1}=ax_{n}+\dfrac{bx_{n}x_{n-1}}{cx_{n-1}+dx_{n-2}},~n=0,1,\ldots,$ where the initial conditions $x_{-2},\ x_{-1},\ x_{0}$ are arbitrary positive real numbers and $a,b,c,d$ are positive constants. Also, we give the solution of some special cases of this equation. 相似文献
34.
This paper applied the modified variational iteration method to the nonlinear coupled partial differential equations via the
generalized nonlinear Hirota Satsuma coupled KdV equations, the nonlinear coupled Kortewge–de Vries KdV equations and the
nonlinear shallow water equations together with the initial conditions. The proposed modification is made by introducing Adomian’s
polynomials in the correct functional. The suggested algorithm is quite efficient and is practically well suited for use in
such problems. The proposed iterative scheme finds the solution without any discritization, liberalization, perturbation,
or restrictive assumptions. 相似文献
35.
Mahmoud Elsayed Hafez Hui Ma Wei Ma Yi‐Tao Long 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2019,131(19):6393-6398
Gold nanoparticles (AuNPs) have been demonstrated to serve as effective nanomaterial‐based enzyme mimetics (nanozymes) for a number of enzymatic reactions under mild conditions. The intrinsic glucose oxidase and peroxidase activities of single AuNPs and Ag–Au nanohybrids, respectively, were investigated by single NP collision electrochemical measurements. A significantly high turnover number of nanozymes was obtained from individual catalytic events compared with the results from the classical, ensemble‐averaged measurements. The unusual enhancement of catalytic activity of single nanozymes is believed to originate from the high accessible surface area of monodispersed NPs and the high activities of carbon‐supported NPs during single‐particle collision at a carbon ultramicroelectrode. This work introduces a new method for the precise characterization of the intrinsic catalytic activities of nanozymes, giving further insights to the design of high‐efficiency nanomaterial catalysts. 相似文献
36.
Al-Noaimi Mousa Awwadi Firas F. Hammoudeh Ayman Tanash Maha 《Transition Metal Chemistry》2019,44(4):355-367
Transition Metal Chemistry - Eight ruthenium complexes having thioalkyl-azoimine (SNN) ligands of two general types have been synthesized: (a) [Ru(L)(bipy)Cl](PF6) where {bipy = bipyridine,... 相似文献
37.
Zayed Elsayed M. E. Shohib Reham M. A. Alngar Mohamed E. M. Yıldırım Yakup 《Computational Mathematics and Modeling》2021,32(2):235-252
Computational Mathematics and Modeling - Based on the extended simplest equation method, we construct solitons and other solutions for the nonlinear convection-diffusion-reaction equation with... 相似文献
38.
Maha M. Abdelrahman Neven M. Habib Aml A. Emam Hamada M. Mahmoud Nada S. Abdelwhab 《Biomedical chromatography : BMC》2020,34(4):e4804
Green TLC-densitometric and RP-HPLC methods were developed and validated for the determination of the active prodrug sulfasalazine (SZ), its active metabolite mesalazine (MZ) and the major active metabolite of mesalazine, N-acetyl-5-aminosalicylic acid (AS). In the developed TLC-densitometric method, chromatographic separation was carried out on TLC silica gel plates 60 F254 using a developing system consisting of ethyl acetate–methanol–ammonia solution 33% (8:2.5:0.3, by volume) and then scanning the separated bands at 215 nm using hydrochlorothiazide as an internal standard with linearity ranges of 0.4–3, 0.4–2.4 and 0.3–2 for SZ, MZ and AS, respectively. The developed RP-HPLC method depended on chromatographic separation using a C18 column with a solvent mixture of methanol–aqueous acetic acid solution (pH 5) as a mobile phase with gradient elution mode and UV scanning at 243 nm using pyrazinamide as internal standard with linearity ranges of 5–50, 5–40, and 3–20 for SZ, MZ and AS, respectively. US Food and Drug Administration guidelines were followed during validation of the methods. The greenness of the developed methods was estimated using the greenness profile and the Eco-Scale approach. Both methods passed the four quadrants of the greenness profile and had Eco-Scale score ˃75, thus they were considered to be green according to these approaches. 相似文献
39.
Elsayed Abd El-Rahman Shilkamy Hoda A. El-Shafy Elrouby Mahmoud 《Journal of Solid State Electrochemistry》2021,25(8):2161-2174
Journal of Solid State Electrochemistry - Zinc metal is an important element that can be used for long-life alkaline batteries. In this work, it is found that the addition of minor amounts of... 相似文献
40.
A series of new complexes of oxovanadium(IV) [VO(L)(B)] and ruthenium(II) [Ru(CO)(PPh3)2(L)] ( 1.1- 1.3, 2.1–2.3 ) (H2L = dehydroacetic acid Schiff base of S‐methyldithiocarbazate, H2smdha ( 1 ) or S‐benzyldithiocarbazate, H2sbdha ( 2 ); B = 2,2′‐bipyridine (bpy) or 1,10‐phenanthroline (phen)) have been synthesized. The structure of these complexes was authenticated using elemental analyses and spectroscopic techniques, and their magnetic properties and electrochemical behaviour were studied. The molecular structures of oxovanadium(IV) complexes [VO(smdha)(bpy)]?CH2Cl2 ( 1.1 ) and [VO(sbdha)(phen)]?2H2O ( 2.2 ) were confirmed using single‐crystal X‐ray crystallography. Analytical data showed that the ligands 1 and 2 are chelated to the metal centres in a bi‐negative tridentate fashion through azomethine N, thiol S and deprotonated hydroxyl group. The antioxidant activity of the synthesized compounds was tested against 2,2‐diphenyl‐1‐picrylhydrazyl) radical, which showed that the complexes demonstrate a better scavenging activity than their corresponding ligands. The cupric ion reducing antioxidant capacity method was also employed and the total equivalent antioxidant capacity values were found to be higher for the oxovandium(IV) complexes. DNA binding affinity of the compounds was determined using UV–visible and fluorescence spectra, revealing an intercalation binding mode. Higher cytotoxicity for the complexes compared to their ligands was found against human liver hepatocellular carcinoma (HepG2) and breast adenocarcinoma (MCF7) cell lines using MTT assay. 相似文献