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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
2.
In this paper, nonlinear systems having multiple equilibrium points and low order dynamics are investigated. Roll motions of ships are studied by means of modern nonlinear techniques to exemplify the behavior of such nonlinear systems in the case when they are under the influence of external sinusoidal disturbances with unknown amplitudes. The main objective is to analyze the performance of this system at different operating conditions, including those giving rise to chaos, and to design a controller with an overparameterized structure to stabilize the system at the origin. A nonlinear recursive backstepping controller is proposed and the transient performance is investigated. Lyapunov-based techniques are used to force systematic following of a reference model while introducing a nonlinear parameter estimator to guarantee adaptivity. Robustness problems as well as ways to tune the controller parameters are examined. Simulation results are submitted for the uncontrolled and controlled cases, verifying the effectiveness of the proposed controller. Finally, a discussion and conclusions are given with possible future extensions. 相似文献
3.
Ashraf Bastawros Abhijit Chandra Yongjin Guo Bo Yan 《Journal of Electronic Materials》2002,31(10):1022-1031
The role of a porous pad in controlling material-removal rate (MRR) during the chemical-mechanical planarization (CMP) process
has been studied numerically. The numerical results are used to develop a phenomenological model that correlates the forces
on each individual abrasive particle to the applied nominal pressure. The model provides a physical explanation for the experimentally
observed domains of pressure-dependent MRR, where the pad deformation controls the load sharing between active-abrasive particles
and direct pad-wafer contact. The predicted correlations between MRR and slurry characteristics, i.e., particle size and concentration,
are in agreement with experimentally measured trends reported by Ouma1 and Izumitani.2 相似文献
4.
Let R be a ring and d : R → R a derivation of R. In the present paper we investigate commutativity of R satisfying any one of the properties (i)d([x,y]) = [x,y], (ii)d(x o y) = xoy, (iii)d(x) o d(y) = 0, or (iv)d(x) o d(y) = x o y, for all x, y in some apropriate subset of R. 相似文献
5.
A closed-form expression is presented to find the location of solid-liquid interface motion in convection-dominated solidification and melting problems. In this regard, the solutions are expressed in terms of the generalized representations of error functions,E (u, v) andF (u, v), which are useful to heat-conduction problems with convective-type boundary conditions. It is demonstrated that for constant surface temperature, the interface solution reduces to the classical Neumann solution. 相似文献
6.
Hung‐Chuan Cheng Li‐Tang Wang Ashraf Taha Khalil Yao‐To Chang Yu‐Chi Lin Ya‐Ching Shen 《中国化学会会志》2004,51(2):431-435
Phytochemical investigation of the stem bark of Calophyllum inophyllum resulted in the isolation of a new dipyrenoxanthone, calophinone ( 1 ), together with four related xanthones ( 2–5 ). Identification of the isolated compounds was achieved through intensive studies of their spectral data, especially 2D NMR. 相似文献
7.
Nizakat Bib Misal Khan Amal Badshah Muhammad Ashraf Chaudry 《Radiation Physics and Chemistry》2005,73(6):362-364
Minimally processed cauliflower samples were irradiated, stored at 5 °C for 2 weeks and analyzed for sensory, physicochemical and microbiological qualities at 0th, 7th and 14th days. The data showed highest mean values of 7.93 and 7.57 for appearance and flavor, respectively, for 1.0 kGy treated samples. The D10 values of contaminating microorganisms on cauliflower were 0.20 (Escherischia coli) and 0.24 kGy (Salmonella paratyphae A.) and the resulting 5D10 value was 1.2 kGy. The study revealed that a dose of 1.5 kGy is enough for retention of quality and reduction of microbial load to 5D10 values in cauliflower during 2 weeks storage at refrigerated temperature. 相似文献
8.
Phytochemical investigation of the methanol extract of Euchresta formosana resulted in the isolation of thirty-four compounds. Compounds 1, 3-12, 15, 27, 29 and 32-24 were isolated from this species for the first time. These compounds were identified by spectral analyses and tested for antiplatelet aggregation and anti-HIV activities. Among these compounds, tectorigenin (1), 3',4',5-trihydroxyisoflavone (3), and euchretin F (19) were the most effective antiplatelet aggregation compounds; they inhibited both AA- (arachidonic acid) and collagen-induced platelet aggregation. Meanwhile, flemiphyllin (B), quercetin (13), euchretin M (23), and formosanatin C (26) inhibited HIV replication in H9 lymphocyte cells. 相似文献
9.
K. C. Malhotra N. Sharma S. S. Bhatt S. C. Chaudhry 《Journal of Thermal Analysis and Calorimetry》1996,46(1):327-330
Thermal behaviour of aryloxides of titanium(IV) of composition TiCln(OAr)4?n (wheren=0→3 and OAr=OC6But-4, OC6H4OMe-4 and OC6H2-Bu 2 t -2,6?Me-4) has been studied by DTA and TG analysis. Multiple decomposition steps have been indicated by thermal weight losses which are both exothermic and endothermic as shown by DTA curves. Based upon the total % loss in weight; during entire decomposition titanium dioxide has been found to be the final residue in each case. 相似文献
10.
Summary An intense fluorescence,5D7F, of the europium(III) ion was observed at room temperature in DMSO and DMF solutions of the europium(III) chelate with salicylidene-valinate Schiff base, as a result of an intramolecular energy-transfer from the ligand to the metal ion. The metal chelate has been characterized and appears to possess an octahedral configuration. These results offer an interesting opportunity to probe the active sites of pyridoxal enzymes. 相似文献