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61.
62.
BackgroundAcinetobacter baumannii is a highly antimicrobial resistant nosocomial pathogen. Resistance to currently used antibiotics has limited effective drugs against this bacterium. This study aimed to propose a rational inhibitor design against the LpxA protein of A. baumannii using a virtual screening method based on a similar structure of ligands.MethodsIn this study, we targeted LpxA protein, which is involved in the early stage of LPS biosynthesis. In the next step, we used Peptide920 and 1,2- Ethanediol as templates to find similar compounds using Drugbank and Zinc15 webservers, respectively. Subsequently, molecular dynamics (MD) simulations were carried out for LpxA protein and two complexes of ZINC895081 and Macrolactam-1 which represented the highest binding affinity and best conformation. Finally, ADMET properties, water solubility and drug-likeness of the desired compounds were evaluated using SwissADME and DruLiTo softwares.ResultsAccording to considered criteria, Drugbank suggested 5 compunds including Ilomastat, Macrolactam-1, Macrolactam-2, Macimorelin, and Oglufanide. On the other hand, Zinc15 webserver suggested 4 compunds including ZINC895048, ZINC895081, ZINC901061 and ZINC1531008. The result of the HDOCK server and Molegro virtual docker (MVD) showed that Macrolactam-1 and ZINC895081 (Citrate) had the highest docking score. In addition, MD simulations showed that ZINC895081 and Macrolactam-1 ligands have the stable binding to the LpxA protein. According to Lipinski's rule, these two compounds are non-carcinogenic, non-toxic and promising inhibitors against LpxA of A. baumannii.ConclusionIt seems that Macrolactam-1 and ZINC895081 (Citrate) are two valuable promising inhibitors against the LpxA protein of A. baumannii. Further in vitro and in vivo experiments are needed to confirm the capabilities of these proposed compounds against A. baumannii.  相似文献   
63.
The reaction of N-alkyl-3-chloroquinoxaline-2-amines with 1-alkynes, catalyzed by Pd-Cu, in the presence of sodium lauryl sulfate as the surfactant in water, leads to the one-pot formation of 1,2-disubstituted pyrrolo[2,3-b]quinoxalines in good-to-high yields.  相似文献   
64.
The preparation and electrocatalytic behavior of glassy carbon electrodes modified with three different cobalt porphyrin complexes were investigated. The electrocatalytic ability of the modified electrodes for the reduction of dioxygen to hydrogen peroxide and water in air‐saturated aqueous solutions was examined by cyclic voltammetry and chronoamperometry techniques. The porphyrin‐adsorbed glassy carbon electrodes possess excellent electrocatalytic abilities for dioxygen reduction with overpotential about 0.5 V lower than that at a plain glassy carbon electrode. The experimental parameters were optimized and the mechanism of the catalytic process was discussed. The possible effects of the electron‐donating properties of groups in the meso‐position of the porphyrin ring were investigated.  相似文献   
65.
Summary.  Polyphosphazenes form one of the most important and interesting classes of inorganic polymers having a backbone of alternating phosphorus and nitrogen atoms with phosphorus atom bearing two organic side groups. The most important feature of these polymers is the synthesis route which allows the side groups to be changed over a wide range to obtain a broad variety of products with different properties from elastomers to glasses, water soluble to hydrophobic polymers, bioinert to bioactive materials, and electrical insulators to conductors. In this paper, some novel applications of these polymers in biomedical materials and advanced devices are reviewed.  相似文献   
66.
Carbon disulfide (CS2) was determined at trace levels by its induction effect on the reaction of triiodide with azide in acidic media. The reaction was monitored spectrophotometrically by the decreased absorbance of triiodide over a period of 30 - 180 s from the initiation of the reaction at 350 nm, with calibration linear range of 0.020 - 1.870 microg/ml CS2. The limit of detection is 0.013 microg/ml CS2. A carbon-active column was used for sample solution clean up. The proposed method was successfully applied to the determination of trace carbon disulfide in natural water.  相似文献   
67.
We propose a novel inverse method that utilizes a set of data to construct a simple equation that governs the stochastic process for which the data have been measured, hence enabling us to reconstruct the stochastic process. As an example, we analyze the stochasticity in the beat-to-beat fluctuations in the heart rates of healthy subjects as well as those with congestive heart failure. The inverse method provides a novel technique for distinguishing the two classes of subjects in terms of a drift and a diffusion coefficients which behave completely differently for the two classes of subjects, hence potentially providing a novel diagnostic tool for distinguishing healthy subjects from those with congestive heart failure, even at the early stages of the disease development.  相似文献   
68.
The electrochemical oxidation of iodide ion in the presence of 4-hydroxycoumarin (1) was studied using cyclic voltammetry and controlled-potential coulometry. The result indicates that the resulting iodine takes part in a halogenation reaction and reacts with 4-hydroxycoumarin (1). According to the obtained results, a new and simple coulometric titration method with potentiometric end-point detection for the determination of 4-hydroxycoumarin (1) is presented. In the presented method, 2-200 micromol of 4-hydroxycoumarin (1) was successfully determined.  相似文献   
69.
Using a large sample of photoproduced charm mesons from the FOCUS experiment at Fermilab (FNAL-E831), we observe the decay D0-->K+pi- with a signal yield of 149+/-31 events compared to a similarly cut sample consisting of 36 760+/-195 D0-->K-pi+ events. We use the observed ratio of D0-->K+pi- to D0-->K-pi+ (0.404+/-0.085+/-0.025)% to obtain a relationship between the D0 mixing and doubly Cabibbo suppressed decay parameters.  相似文献   
70.
The aim of our study was to investigate the effects of vitrification (cooling rate approximately 10000(C/min) without cryoprotectants on swim-up prepared human spermatozoa in comparison to standard conventional freezing with cryoprotectants. Motility, morphology, rate of viability and acrosome reaction of spermatozoa were evaluated. The described method of cryopreservation of human spermatozoa by direct plunging into liquid nitrogen slush without cryoprotectants was effective and could be recommended for routine IVF.  相似文献   
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