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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 structural phase transition from orthorhombic (T) phase to tetragonal (T′) phase in substituted La2−x
R
x
CuO4 (R = Pr, Nd, Sm, Eu and Gd) and T′ to T-phase in Pr2−x
M
x
CuO4−y
(M = Sr, Ca) has been studied by X-ray diffraction technique. The T-phase of La2CuO4 is transferred to T′ phase abruptly atx=0.8, 0.4, 0.4, 0.3 and 0.4 respectively for substitution of Pr, Nd, Sm, Eu and Gd for La in La2CuO4 without evidence of the T* phase. The T′ structure of Pr2CuO4 (x = 0.0) gets transformed to the T* structure at 30% Ca doping (x=0.6) and then to the T structure at 50% Ca doping (x=1.0), while for Sr-contentx=0.0, 0.4 and 1.0 it shows T′, T* and T structure respectively. 相似文献
6.
C S Rajan 《Proceedings Mathematical Sciences》1994,104(2):389-395
LetG be a connected complex semisimple Lie group. Let Γ be a cocompact lattice inG. In this paper, we show that whenG isSL
2(C), nontrivial deformations of the canonical complex structure onX exist if and only if the first Betti number of the lattice Γ is non-zero. It may be remarked that for a wide class of arithmetic
groups Γ, one can find a subgroup Γ′ of finite index in Γ, such that Γ′/[Γ′,Γ′] is finite (it is a conjecture of Thurston
that this is true for all cocompact lattices inSL(2, C)).
We also show thatG acts trivially on the coherent cohomology groupsH
i(Γ/G, O) for anyi≥0. 相似文献
7.
We introducegeneral starvation and consider cyclic networks withgeneral blocking and starvation (GBS). The mechanism of general blocking allows the server to process a limited number of jobs when the buffer downstream is full, and that of general starvation allows the server to perform a limited number of services in anticipation of jobs that are yet to arrive. The two main goals of this paper are to investigate how the throughput of cyclic GBS networks is affected by varying (1) the total number of jobsJ, and (2) the buffer allocationk=(k1..., km) subject to a fixed total buffer capacityK=k
1 +... + km. In particular, we obtain sufficient conditions for the throughput to be symmetric inJ and to be maximized whenJ=K/2. We also show that the equal buffer allocation is optimal under the two regimes of light or heavy usage. In order to establish these results, we obtain several intermediate structural properties of the throughput, using duality, reversibility, and concavity, which are of independent interest.Research supported in part by NSF Grant No. ECS-8919818. 相似文献
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Erica L. Plambeck Bor-Ruey Fu Stephen M. Robinson Rajan Suri 《Mathematical Programming》1996,75(2):137-176
In this paper we propose a method for optimizing convex performance functions in stochastic systems. These functions can include
expected performance in static systems and steady-state performance in discrete-event dynamic systems; they may be nonsmooth.
The method is closely related to retrospective simulation optimization; it appears to overcome some limitations of stochastic
approximation, which is often applied to such problems. We explain the method and give computational results for two classes
of problems: tandem production lines with up to 50 machines, and stochastic PERT (Program Evaluation and Review Technique)
problems with up to 70 nodes and 110 arcs.
Sponsored by the National Science Foundation under grant number CCR-9109345, by the Air Force Systems Command, USAF, under
grant numbers F49620-93-1-0068 and F49620-95-1-0222, by the U.S. Army Research Office under grant number DAAL03-92-G-0408,
and by the U.S. Army Space and Strategic Defense Command under contract number DASG60-91-C-0144. The U.S. Government has certain
rights in this material, and is authorized to reproduce and distribute reprints for Governmental purposes notwithstanding
any copyright notation thereon.
Sponsored by a Wisconsin/Hilldale Research Award, by the U.S. Army Space and Strategic Defense Command under contract number
DASG60-91-C-0144, and the Air Force Systems Command, USAF, under grant number F49620-93-1-0068.
Sponsored by the National Science Foundation under grant number DDM-9201813. 相似文献