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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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A novel kinetic method for the determination of trace amounts of Co(II) has been developed. The proposed method based on the catalytic effect of Co(II) on the oxidation of xylenol orange tetra sodium salt by H2O2 in the presence of cationic surfactant (N‐dodecylpyridinium chloride). Co(II) at μg.mL?1 was determined spectrophotometrically by measuring the decrease in the absorbance of xylenol orange at 577 nm by the differential method. The method is precise, selective, and sensitive. The detection limit of the procedure was 0.058 μg.mL?1. The relative standard deviation for the replicate determination (n = 6) of 0.7 μg.mL?1 was 1.285%. The results compared satisfactorily with those of atomic absorption spectrometry. The method was successful for the analysis of Co(II) in veterinary and synthetic samples. 相似文献
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Humaira Latif Sadaf Jamil Rana Babar Shahzad Khan Sardar Sikandar Hayat 《辐射效应与固体损伤》2017,172(11-12):851-865
Trace rare gas optical emission spectroscopy (TRG-OES) is carried out to determine the excitation temperature, vibrational temperature, dissociation fraction and nitrogen (N) atom density in 50?Hz active screen cage nitrogen plasma, as a function of discharge parameters (current density and fill pressure) and hydrogen concentrations. The excitation temperature is determined from Ar–I emission lines and is found to increase with hydrogen mixing. In a similar fashion, the vibrational temperature of second positive system is determined and found to have increasing trend with hydrogen addition. The dissociation fraction increases with hydrogen concentration up to 40% H2 in the nitrogen plasma, so as the nitrogen atom density. 相似文献
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Syed Sarim Imam Sultan Alshehri Mohammad A. Altamimi Afzal Hussain Wajhul Qamar Sadaf Jamal Gilani Ameeduzzafar Zafar Nabil K. Alruwaili Saleh Alanazi Bjad K. Almutairy 《Molecules (Basel, Switzerland)》2021,26(11)
The present research work is designed to prepare and evaluate piperine liposomes and piperine–chitosan-coated liposomes for oral delivery. Piperine (PPN) is a water-insoluble bioactive compound used for different diseases. The prepared formulations were evaluated for physicochemical study, mucoadhesive study, permeation study and in vitro cytotoxic study using the MCF7 breast cancer cell line. Piperine-loaded liposomes (PLF) were prepared by the thin-film evaporation method. The selected liposomes were coated with chitosan (PLFC) by electrostatic deposition to enhance the mucoadhesive property and in vitro therapeutic efficacy. Based on the findings of the study, the prepared PPN liposomes (PLF3) and chitosan coated PPN liposomes (PLF3C1) showed a nanometric size range of 165.7 ± 7.4 to 243.4 ± 7.5, a narrow polydispersity index (>0.3) and zeta potential (−7.1 to 29.8 mV). The average encapsulation efficiency was found to be between 60 and 80% for all prepared formulations. The drug release and permeation study profile showed biphasic release behavior and enhanced PPN permeation. The in vitro antioxidant study results showed a comparable antioxidant activity with pure PPN. The anticancer study depicted that the cell viability assay of tested PLF3C2 has significantly (p < 0.001)) reduced the IC50 when compared with pure PPN. The study revealed that oral chitosan-coated liposomes are a promising delivery system for the PPN and can increase the therapeutic efficacy against the breast cancer cell line. 相似文献
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Sajid Muhammad Munir Shad Naveed Akthar Javed Yasir Khan Sadaf Bashir Zhang Zhengjun Amin Nasir 《Research on Chemical Intermediates》2020,46(2):1201-1215
Research on Chemical Intermediates - We prepared unique BiVO4/reduce graphene oxide (BiVO4/rGO) nanocomposite with enhanced photocatalytic ability by hydrothermal method applying... 相似文献
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Sara Sobhani Zahra Pakdin Parizi Soodabeh Rezazadeh 《Journal of organometallic chemistry》2011,696(3):813-817
3-Aminopropylated silica gel, which is prepared from commercially available and cheap starting materials, is introduced as an efficient and recyclable catalyst for the phospha-Michael addition of phosphorus nucleophiles to α,β-unsaturated malonates. Short reaction times, mild reaction conditions, ease of recovery and catalyst reusability make this method a new, economic and waste-free chemical process for the synthesis of β-phosphonomalonates. 相似文献
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Joseph C. Ferguson Sadaf Sobhani Matthias Ihme 《Proceedings of the Combustion Institute》2021,38(2):2127-2134
Porous media combustion (PMC) is an active field of research with a number of potential advantages over free-flame combustors. A key contributor to these phenomena is the interphase heat exchange and heat recirculation from the products upstream to the reactants. In this paper, we present a network model that captures the conjugate heat transfer in pore-resolved 2D simulations of PMC. A series of simulations are presented with varying solid conduction and inlet velocity to isolate the role of conjugate heat transfer on the salient features of the burner, including flame stability, axial temperature profiles, and flame structure. We show that both the flame stabilization and the propagation behavior are strongly related to the conjugate heat transfer, and the flame stability regime is shifted to higher velocities as the conductivity of the solid material is increased. 相似文献