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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 shrink proofing on wool with treatment of protease named Argaenzyme STL was studied. The various pretreating auxiliaries, different parameters for protease treating process and the effect of stabilizer were discussed in detail. The varieties of some properties before and after protease treatment were also investigated. 相似文献
5.
大同盆地盐碱土综合治理效果及治理经验 总被引:1,自引:0,他引:1
梁安果 《科技情报开发与经济》2007,17(21):268-269
介绍了大同盆地的盐碱类型及分布特点,分析了大同盆地盐碱土综合治理效果,阐述了大同盆地盐碱土综合治理的经验。 相似文献
6.
Marilena Vasilescu Titus Constantinescu Mariana Voicescu Helge Lemmetyinen Elina Vuorimaa 《Journal of fluorescence》2003,13(4):315-322
The spectrophotometric study of luminol (LH2) in dimethyl sulfoxide (DMSO), DMSO-water solutions, and alkaline DMSO and DMSO-water solutions has been done, focusing on the effect of the KOH additon on LH2 absorption and fluorescence properties. The absorption spectra indicate an acid-base equilibrium, and the luminol dianion (L2–) formation at 3 × 10–4 – 2.4 × 10–3
M KOH. The decrease of the fluorescence intensity and the variation of the excitation spectra of LH2-DMSO-KOH solutions with KOH concentration have been similarly explained. The acid-base process is reversible. The addition of HCl to the solution with 3.0 × 10–3 M KOH leads to an increase of the fluorescence intensity to its highest value, observed in pure DMSO. The addition of HCl to the LH2-DMSO solution leads to the decrease of the fluorescence intensity as a result of the LH+
3 cation formation. In LH2-DMSO-water, the fluorescence band is shifted from 405 nm to 424 nm and increased in the intensity. In the presence of KOH (in LH2-DMSO-water-KOH solution) a new band appears, with the maximum at 485 nm and the band at 405 nm decreased. The changes in fluorescence lifetimes also evidence the different chemical species formed. 相似文献
7.
僧帽牡蛎碱性磷酸酶功能基团的研究 总被引:2,自引:0,他引:2
采用化学修饰法研究僧帽牡蛎碱性磷酸酶活性功能基团性质.酶经0.4mmol·L-1PCMB修饰30min后活力仍然保持不变,提示巯基与酶的活力无关;用二巯基苏糖醇(DTT)对酶进行修饰,当DTT浓度达到2.5mmol·L-1时,酶活力丧失98%,表明硫 硫键与酶活力有密切的关系;以N 溴代琥珀酰亚胺(NBS)修饰酶的色氨酸残基,酶的修饰失活呈一级反应,当NBS浓度达到0.65mmol·L-1时,酶活力丧失100%,并辅以紫外吸收光谱的变化分析,表明色氨酸残基是酶催化活力所必需的;醋酸酐、马来酸酐、甲醛等氨基试剂对酶的修饰作用显示氨基是酶的必需基团. 相似文献
8.
本文研究了枯草杆菌AS1.398发酵培养制备中性蛋白酶,对发酵培养基配比,培养条件,金属离子的影响等进行了摇瓶试验。制备的AS1.398中性蛋白酶有如下性质:最适PH7.2-7.4,在PH6.5-8.0稳定。最适温度42-44℃,35℃下处理2小时能保持约85%酶活力,60℃下10分钟酶完全失活,此酶被EDTA和Cu2+所抑制 相似文献
9.
Ismail Boz Gulin Selda Pozan Mehmet Ali Gürkaynak 《Reaction Kinetics and Catalysis Letters》2004,83(1):137-146
Bimetallic Cu/Mg, Ca, Ba mixed oxide compounds acted as catalyst in the dehydrogenation of tetradecanol into tetradecanal,
and were characterized by thermal gravimetric analysis, surface area, X-ray diffraction, temperature-programmed reduction
and desorption of CO2. Alkaline earth oxides increased the total basic site concentration in the order of Mg>Ca>Ba. A correlation was found between
the total basic site concentration and initial dehydrogenation rate.
This revised version was published online in June 2006 with corrections to the Cover Date. 相似文献
10.
L. G. Mezhlumyan Sh. Kh. Rakhimova P. Kh. Yuldashev N. K. Aikhodzhaeva M. A. Saidkhodzhaeva A. I. Massino S. Makhmudova 《Chemistry of Natural Compounds》2004,40(1):59-62
The glutelin fraction was used as the food value index of local corn. The base-soluble fraction was used as a test of the glassiness of local strains of rice grain. The content of gliadins and glutelins did not change over 24 h after wheat grain cultivated in Uzbekistan was moistened. 相似文献