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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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High quality factor of dynamic structures at micro and nano scale is exploited in various applications of micro electro-mechanical
systems (MEMS) and nano electro-mechanical system. The quality factor of such devices can be very high in vacuum. However,
when vacuum is not desirable or not possible, the tiny structures must vibrate in air or some other gas at pressure levels
that may vary from atmospheric to low vacuum. The interaction of the surrounding fluid with the vibrating structure leads
to dissipation, thus bringing down the quality factor. Depending on the ambient fluid pressure or the gap between the vibrating
and the fixed structure, the fluid motion can range from continuum flow to molecular flow giving a wide range of dissipation.
The relevant fluid flow characteristics are determined by the Knudsen number which is the ratio of the mean free path of the
gas molecule to the characteristic flow length of the device. This number is very small for continuum flow and reasonably
big for molecular flow. In this paper, we study the effect of fluid pressure on the quality factor by carrying out experiments
on a MEMS device that consists of a double gimbaled torsional resonator. Such devices are commonly used in optical cross-connects
and switches. We only vary fluid pressure to make the Knudsen number go through the entire range of continuum flow, slip flow,
transition flow, and molecular flow. We experimentally determine the quality factor of the torsional resonator at different
air pressures ranging from 760 Torr to 0.001 Torr. The variation of this pressure over six orders of magnitude ensures required
rarefaction to range over all flow conditions. Finally, we get the variation of quality factor with pressure. The result indicates
that the quality factor, Q, follows a power law, Q ∝P
–r
, with different values of the exponent r in different flow regimes. In the second part of the paper, we propose the use of effective viscosity for considering velocity
slip conditions in solving Navier–Stokes equation numerically. This concept is validated with analytical results for a simple
case and then compared with the experimental results presented in this paper. The study shows that the effective viscosity
concept can be used effectively even for the molecular regime if the air-gap to length ratio is sufficiently small (h
0/L<0.01). As this ratio increases, the range of validity decreases. 相似文献
6.
S. Tripathi S. K. Sengupta O. P. Pandey 《Russian Journal of Coordination Chemistry》2007,33(9):704-709
Lanthanum(III) and praseodymium(III) complexes of the type [Ln(L)Cl(H2O)]2 (Ln = La(III) or Pr(III); LH2 = dithiosemicarbazone ligands derived from piperazine dithiosemicarbazide and benzaldehyde, 4-nitrobenzaldehyde, and 2-methoxybenzaldehyde)
have been synthesized in methanol in the presence of sodium hydroxide. The complexes have been characterized by elemental
analyses, molecular weight, molar conductance, electronic absorption, IR, and 1H and 13C NMR spectral studies. Nephelauxetic ratio, covalency parameter, and bonding parameter for these complexes have also been
calculated. Thermal studies of the complexes have been carried out using TG, DTG, and DSC techniques. Kinetic parameters, such as apparent activation energy and order of reaction, were determined by the Coats-Redfern
graphical method. The heats of reaction for different reaction steps were calculated from DSC curves.
The article was submitted by the authors in English. 相似文献
7.
Rescaled mean spherical approximation (RMSA) has been used to calculate the structure factor for the aqueous suspension of
polystyrene macroions with the interaction potential taken according to Derjaguin and Landau (1941) and Verwey and Overbeek
(1948) (DLVO) model. The effects of charge over the macroion and size on the surface potential and therefore, the structure
factor have been studied. The breakdown of the DLVO potential with an excess charge over the macroion (⩾800e) has been reported.
The oscillation in the first peak height of structure factor versus wave vector curve with size has been correlated with the
Debye length. 相似文献
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Evanescent fluorobiosensor for the detection of polyaromatic hydrocarbon based on DNA intercalation 总被引:1,自引:0,他引:1
A flow-injection analysis (FIA) system coupled with an evanescent wave (EW) Biosensor employing total internal reflection
of fluorescence radiation (TIRF) for the detection of polyaromatic hydrocarbon that intercalates into DNA is reported. A highly
fluorescent intercalator, “ethidium bromide,” has been used as the reference compound for detection. The EW Biosensor was
developed according to the procedure described earlier (1,2). Data on the analysis of Naphthalene, 3-methy cholanthrene, 7,12-dimethylbenz(a)anthracene,
1,2-benzanthracene, and some standard reference materials supplied by the National Institute of Standards and Technology are
reported. The relative ability of the polyaromatic hydrocarbon to displace ethidium bromide, based on the relative binding
ratio, is found to be on the order of 7,12-dimethylbenz[a]anthracene > 3-methylcholanthrene > 1,2-benzanthracene > napthalene. 相似文献