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1.
The serine protease, DegP exhibits proteolytic and chaperone activities, essential for cellular protein quality control and normal cell development in eukaryotes. The P. falciparum DegP is essential for the parasite survival and required to combat the oscillating thermal stress conditions during the infection, protein quality checks and protein homeostasis in the extra-cytoplasmic compartments, thereby establishing it as a potential target for drug development against malaria. Previous studies have shown that diisopropyl fluorophosphate (DFP) and the peptide SPMFKGV inhibit E. coli DegP protease activity. To identify novel potential inhibitors specific to PfDegP allosteric and the catalytic binding sites, we performed a high throughput in silico screening using Malaria Box, Pathogen Box, Maybridge library, ChEMBL library and the library of FDA approved compounds. The screening helped identify five best binders that showed high affinity to PfDegP allosteric (T0873, T2823, T2801, , CD00811) and the catalytic binding site (T0078L, T1524, T2328, BTB11534 and 552691). Further, molecular dynamics simulation analysis revealed RJC02337, BTB11534 as the best hits forming a stable complex. WaterMap and electrostatic complementarity were used to evaluate the novel bio-isosteric chemotypes of RJC02337, that led to the identification of 231 chemotypes that exhibited better binding affinity. Further analysis of the top 5 chemotypes, based on better binding affinity, revealed that the addition of electron donors like nitrogen and sulphur to the side chains of butanoate group are more favoured than the backbone of butanoate group. In a nutshell, the present study helps identify novel, potent and Plasmodium specific inhibitors, using high throughput in silico screening and bio-isosteric replacement, which may be experimentally validated. RJC02337相似文献
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The paper discusses the applicability of quasi-crystalline approximation to describing the thermal motion of water molecules in their normal and supercooled states. The problem is subjected to the critical analysis of experimental data on incoherent scattering of slow neutrons based on theories developed by Singwi-Sjolander [1] and Oskotsky [2] modified to duly take into account the limited applicability range of diffusion approximation. The applicability conditions of quasi-crystalline approximation are shown to be consistently satisfied only when water is in supercooled state and within a narrow temperature range above the melting temperature. 相似文献
5.
HIRFL–CSR加速器中束流与真空中剩余气体的碰撞损失 总被引:1,自引:1,他引:0
研究了重离子加速器中束流与真空中剩余气体的碰撞损失过程和碰撞截面,在依据大量实验数据的基础上,提出了一组计算离子一原子的电荷交换截面的经验公式.以兰州重离子加速器HDRFL及冷却储存环CSR为例,给出了依据碰撞截面的公式计算束流在加速器真空中的传输效率的方法,并计算了在不同真空度下HIRFL的ECR源轴向注入束运线、注入器SFC、前束运线、主加速器SSC和后束运线等不同加速阶段及CSR的传输效率,并提出合理的真空度要求.HIRFL的真空分布测量和束流的损失测量证明了该计算方法的可靠性. 相似文献
6.
The interferometric intensity patterns from a 2D shearing interferometer are shown and discussed. The intensity patterns can be obtained in two different approaches incorporating differential and extended wavefront controlled displacements. The reliable directional sensitivity of this interferometer allows the optimization of the measurement parameters to estimate the wavefront of the intensity patterns by regularization techniques. 相似文献
7.
Camillo Costantini 《Topology and its Applications》2006,153(7):1056-1078
For X a metrizable space and (Y,ρ) a metric space, with Y pathwise connected, we compute the density of (C(X,(Y,ρ)),σ)—the space of all continuous functions from X to (Y,ρ), endowed with the supremum metric σ. Also, for (X,d) a metric space and (Y,‖⋅‖) a normed space, we compute the density of (UC((X,d),(Y,ρ)),σ) (the space of all uniformly continuous functions from (X,d) to (Y,ρ), where ρ is the metric induced on Y by ‖⋅‖). We also prove that the latter result extends only partially to the case where (Y,ρ) is an arbitrary pathwise connected metric space.To carry such an investigation out, the notions of generalized compact and generalized totally bounded metric space, introduced by the author and A. Barbati in a former paper, turn out to play a crucial rôle. Moreover, we show that the first-mentioned concept provides a precise characterization of those metrizable spaces which attain their extent. 相似文献
8.
Saida Sultanic 《Integral Equations and Operator Theory》2006,55(4):573-595
The central question of this paper is the one of finding the right analogue of the Commutant Lifting Theorem for the Bergman
space La2. We also analyze the analogous problem for weighted Bergman spaces La,α2, − 1 < α < ∞. 相似文献
9.
两种拔尿管方法对膀胱功能损伤的临床观察 总被引:2,自引:0,他引:2
为观察两种不同的拔尿管方法对膀胱功能损伤的差异,将80例患者随机分成两组,分别采用改良法(40例)和常规法(40例)拔除留置尿管,分析比较了两组患者排尿顺利率、逼尿肌功能恢复率及尿道刺激症、尿失禁、尿潴留。结果表明,两组患者拔管后上述指标与情况有显著性差异,P<0.05。提示改良组膀胱功能损伤明显低于对照组。改良的拔管方法是一种值得护理推广应用的好方法。 相似文献
10.
A Dirac picture perturbation theory is developed for the time evolution operator in classical dynamics in the spirit of the Schwinger–Feynman–Dyson perturbation expansion and detailed rules are derived for computations. Complexification formalisms are given for the time evolution operator suitable for phase space analyses, and then extended to a two-dimensional setting for a study of the geometrical Berry phase as an example. Finally a direct integration of Hamilton's equations is shown to lead naturally to a path integral expression, as a resolution of the identity, as applied to arbitrary functions of generalized coordinates and momenta. 相似文献