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161.
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
162.
V. V. Sagaradze N. V. Kataeva V. A. Zavalishin K. A. Kozlov V. V. Makarov A. R. Kuznetsov 《哲学杂志》2020,100(14):1868-1879
ABSTRACT The authors present the results of an investigation in Fe–Ni-Cr austenitic alloys of the low-temperature deformation-induced segregations of nickel that form in the micro regions being (i) located close to grain- and subgrain boundaries and (ii) characteristic of the concentration and magnetic inhomogeneities indicated by the appearance of a dark diffraction contrast at the electron diffraction patterns taken from these regions typical (at the same time) of an enhanced value of Curie temperature. The observed effects were connected with the micro distortions caused by the local change of lattice parameter because of an increase in nickel concentration, as well as in the result of a magnetostriction dilatation. Using methods of the X-ray energy dispersive spectroscopy (XEDS) and atomic-probe body-section radiography (tomography – APT) has made it possible to determine the borders of those regions of austenite that were characteristic of an enhanced concentration of nickel in the fields of the localisation of a deformation-induced segregation of nickel in the vicinity of grain (subgrain) boundaries of austenitic alloys of the types Fe–13Cr–30Ni and Fe–37Ni–3Ti. 相似文献
163.
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165.
I. F. Golovnev E. I. Golovneva L. A. Merzhievsky V. M. Fomin V. E. Panin 《Physical Mesomechanics》2015,18(3):179-186
Molecular dynamics simulation was performed to study the formation of cluster structure, interfaces, and surfaces with different curvature radii in a perfect nanocrystal passed through by a nonlinear wave. It is shown that this process is a type of nanostructure self-organization in response to an external energy flux with subsequent development of a strong rotational field. 相似文献
166.
Echabaane M. Hfaiedh S. Smiri B. Saidi F. Dridi C. 《Journal of Solid State Electrochemistry》2021,25(6):1797-1806
Journal of Solid State Electrochemistry - The fast and sensitive detection of copper ions would be essential for water monitoring. Herein, we report a novel development of an impedimetric sensor... 相似文献
167.
JETP Letters - An Erratum to this paper has been published: https://doi.org/10.1134/S0021364022400028 相似文献
168.
Journal of Experimental and Theoretical Physics - The nature of the training effect in exchange-biased compounds is studied. This effect consists in a decrease in the exchange bias field (HEB)... 相似文献
169.
Mathematical Notes - 相似文献
170.
Ben Jadi S. El Guerraf A. Bazzaoui E.A. Wang R. Martins J.I. Bazzaoui M. 《Journal of Solid State Electrochemistry》2019,23(8):2423-2433
Journal of Solid State Electrochemistry - Due to their distinctive chemical, electronic, and environmental properties, polypyrrole is used as a blocking barrier for methanol leakage in direct... 相似文献