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Mengyue Zhang, Ying Wang, Hongmei Zhang, Jian Cao, Zhenghao Fei, Yanqing Wang
The effects of six imidazolium-based ionic liquids (ILs) with different alkyl chain length ([Cn Mim]Cl, n=2, 4, 6, 8, 10, 12) on the structure and functions of bovine serum albumin (BSA) were studied by multi-spectral methods and molecular docking. ILs with the longer alkyl chain length have the stronger binding interaction with BSA and the greater conformational damage to protein. The effects of ILs on the functional properties of BSA were further studied by the determination of non-enzyme esterase activity, β-fibrosis and other properties of BSA...
February 14, 2018: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Hop V Phan, Richard Wickham, Sihuang Xie, James A McDonald, Stuart J Khan, Hao H Ngo, Wenshan Guo, Long D Nghiem
A pilot-scale study was conducted to investigate the fate of trace organic contaminants (TrOCs) during anaerobic digestion of primary sludge. Of the 44 TrOCs monitored, 24 were detected in all primary sludge samples. Phase distribution of TrOCs was correlated well with their hydrophobicity (>67% mass in the solid phase when LogD > 1.5). The pilot-scale anaerobic digester achieved a steady performance with a specific methane yield of 0.39-0.92 L/gVSremoved and methane composition of 63-65% despite considerable variation in the primary sludge...
February 10, 2018: Bioresource Technology
Benjamin A Musa Bandowe, Moritz Bigalke, Jozef Kobza, Wolfgang Wilcke
Little is known about oxygenated polycyclic aromatic hydrocarbons (OPAHs) and azaarenes (AZAs) in forest soils. We sampled all horizons of forest soils from five locations at increasing distances from an Al plant in Slovakia, and determined their polycyclic aromatic compound (PACs) concentrations. The ∑29PAHs concentrations were highest in the Oa and lowest in the Oi horizon, while the ∑14OPAHs and ∑4AZAs concentrations did not show a consistent vertical distribution among the organic horizons. The concentration ratios of PAHs and OPAHs between deeper O horizons and their overlying horizon (enrichment factors) were positively correlated with the octanol-water partition coefficients (KOW ) at several locations...
February 20, 2018: Science of the Total Environment
Srinivasan Ramanathan, Kannappan Arunachalam, Sivasankar Chandran, Rathika Selvaraj, Karutha Pandian Shunmugiah, Veera Ravi Arumugam
AIMS: This study aimed to evaluate the antibiofilm potential of phytol and cefotaxime combinations (PCCs) against A. baumannii and to elucidate the molecular mechanism of their antibiofilm potential through the transcriptomic approach. METHODS AND RESULTS: Phytol and cefotaxime combination(s) (PCC(s) [160 μg ml-1 + 8 μg ml-1 for microbial type culture collection (MTCC) strain and 160 μg ml-1 + 0.5 μg ml-1 for clinical isolate] effectively inhibited the A. baumannii biofilm formation...
February 23, 2018: Journal of Applied Microbiology
Michael Gromiha, N R Siva Shanmugam, J Fermin Angelo Selvin, K Veluraja
Protein-carbohydrate interactions play vital roles in several biological processes in living organisms. The comparative analysis of binding site residues along with stabilizing residues in protein-carbohydrate complexes provides ample insights to understand the structure, function and recognition mechanism. In this work, we have identified 2.45% binding site residues in a non-redundant dataset of 1130 complexes using distance-based criteria and 7.07% stabilizing residues using the concepts of hydrophobicity, long-range interactions and conservation of residues...
February 21, 2018: Protein and Peptide Letters
Francesca Bryden, Camille Martin, Stéphanie Letast, Eva Lles, Inmaculada Viéitez-Villemin, Anaïs Rousseau, Cyril Colas, Marie Brachet-Botineau, Emilie Allard-Vannier, Christel Larbouret, Marie-Claude Viaud-Massuard, Nicolas Joubert
Herein we describe the synthesis and evaluation of four novel HER2-targeting, cathepsin B-sensitive antibody-drug conjugates bearing a monomethylauristatin E (MMAE) cytotoxic payload, constructed via the conjugation of cleavable linkers to trastuzumab using a site-specific bioconjugation methodology. These linkers vary by both cleavable trigger motif and hydrophilicity, containing one of two cathepsin B sensitive dipeptides (Val-Cit and Val-Ala), and engendered with either hydrophilic or hydrophobic character via application of a PEG12 spacer...
February 23, 2018: Organic & Biomolecular Chemistry
Jiao Zhu, Mengbuo Guo, Liping Ban, Li-Mei Song, Yang Liu, Paolo Pelosi, Guirong Wang
Niemann-Pick proteins type C2 (NPC2) are carriers of cholesterol in vertebrates, with a single member in each species. The high sequence conservation between mammals and across vertebrates is related to their common function. In contrast, NPC2 proteins in arthropods have undergone extensive duplication and differentiation, probably under environmental pressure, and are likely to have different functions. Recent studies have suggested that in arthropods these proteins might act as carriers for semiochemicals and other hydrophobic compounds...
2018: Frontiers in Physiology
Joshua D Willott, Timothy J Murdoch, Frans A M Leermakers, Wiebe M de Vos
Hydrophilic and hydrophobic weak polybasic brushes immersed in aqueous solutions of mixed salt counterions are considered using a mean-field numerical self-consistent field approach. On top of the solvent quality of the polymer, the counterion-solvent interactions are accounted for by implementing Flory-Huggins interaction parameters. We show that ion specificity within the brush can bring about large changes in conformation. It is found that the collapse transition of hydrophobic, weak polyelectrolyte brushes features an intermediate two-phase state wherein a subset of chains are collapsed in a dense layer at the substrate, while the remainder of chains are well-solvated and strongly stretched away from the it...
February 13, 2018: Macromolecules
Zhiqiang Jiang, Xiaoyan Dong, Xin Yan, Yang Liu, Lin Zhang, Yan Sun
Inhibition of amyloid β-protein (Aβ) aggregation is considered as a promising strategy for the prevention and treatment of Alzheimer's disease. Epigallocatechin-3-gallate (EGCG) and curcumin have been recognized as effective inhibitors of Aβ aggregation. Herein, we proposed dual-inhibitor modification of hyaluronic acid (HA) to explore the synergistic effect of the two inhibitors. EGCG-modified HA (EHA) formed dispersed hydrogel structures, while EGCG-curcumin bi-modified HA (CEHA) self-assembled into nanogels like curcumin-modified HA (CHA)...
February 22, 2018: Scientific Reports
Yingtian Yu, N M Anoop Krishnan, Morten M Smedskjaer, Gaurav Sant, Mathieu Bauchy
The surface reactivity and hydrophilicity of silicate materials are key properties for various industrial applications. However, the structural origin of their affinity for water remains unclear. Here, based on reactive molecular dynamics simulations of a series of artificial glassy silica surfaces annealed at various temperatures and subsequently exposed to water, we show that silica exhibits a hydrophilic-to-hydrophobic transition driven by its silanol surface density. By applying topological constraint theory, we show that the surface reactivity and hydrophilic/hydrophobic character of silica are controlled by the atomic topology of its surface...
February 21, 2018: Journal of Chemical Physics
Takehito Tanzawa, Koji Kato, Dylan Girodat, Toyoyuki Ose, Yuki Kumakura, Hans-Joachim Wieden, Toshio Uchiumi, Isao Tanaka, Min Yao
Archaea and eukaryotes have ribosomal P stalks composed of anchor protein P0 and aP1 homodimers (archaea) or P1•P2 heterodimers (eukaryotes). These P stalks recruit translational GTPases to the GTPase-associated center in ribosomes to provide energy during translation. The C-terminus of the P stalk is known to selectively recognize GTPases. Here we investigated the interaction between the P stalk and elongation factor 2 by determining the structures of Pyrococcus horikoshii EF-2 (PhoEF-2) in the Apo-form, GDP-form, GMPPCP-form (GTP-form), and GMPPCP-form bound with 11 C-terminal residues of P1 (P1C11)...
February 20, 2018: Nucleic Acids Research
F Galisteo-González, J A Molina-Bolívar, S A Navarro, H Boulaiz, A Aguilera-Garrido, A Ramírez, J A Marchal
Liquid lipid nanocapsules (LLN) represent a promising new generation of drug-delivery systems. They can carry hydrophobic drugs in their oily core, but the composition and structure of the surrounding protective shell determine their capacity to survive in the circulatory system and to achieve their goal: penetrate tumor cells. Here, we present a study of LLN covered by the protein human serum albumin (HSA) and loaded with curcumin as a hydrophobic model drug. A cross-linking procedure was performed to further strengthen the protective protein layer...
February 13, 2018: Colloids and Surfaces. B, Biointerfaces
Yan-Ling Liu, Xiao-Mao Wang, Hong-Wei Yang, Yuefeng F Xie
Adsorption of trace organic compounds (TrOCs) onto the membrane materials has a great impact on their rejection by nanofiltration (NF) and reverse osmosis (RO) membranes. This study aimed to investigate the difference in adsorption of various pharmaceuticals (PhACs) onto different NF/RO membranes and to demonstrate the necessity of isolating the polyamide (PA) active layer from the polysulfone (PS) support layer for adsorption characterization and quantification. Both the isolated PA layers and the PA+PS layers of NF90 and ESPA1 membranes were used to conduct static adsorption tests...
February 16, 2018: Chemosphere
Wenhui Tao, Dongyang Zhao, Mengchi Sun, Ziyu Wang, Bin Lin, Yu Bao, Yingying Li, Zhonggui He, Yinghua Sun, Jin Sun
Decitabine (DAC), a potent DNA methyltransferase (DNMT) inhibitor, has a limited oral bioavailability. Its 5'-amino acid ester prodrugs could improve its oral delivery but the specific absorption mechanism is not yet fully understood. The aim of this present study was to investigate the in vivo absorption and activation mechanism of these prodrugs using in situ intestinal perfusion and pharmacokinetics studies in rats. Although PEPT1 transporter is pH dependent, there appeared to be no proton cotransport in the perfusion experiment with a preferable transport at pH 7...
February 19, 2018: International Journal of Pharmaceutics
Amin Kiani, Mahsa Ahmadloo, Nabi Shariatifar, Mojtaba Moazzen, Abbas Norouzian Baghani, GholamReza Jahed Khaniki, Ali Taghinezhad, Amin Kouhpayeh, Amin Mousavi Khaneghah, Peyman Ghajarbeygi
In the current study, a novel magnetic solid phase extraction (MSPE) technique combined with a gas chromatography/mass spectroscopy (GC/MS) was developed to determine the phthalate ester content of bottled Doogh samples. Doogh is a yogurt-based drinking beverage, which is frequently consumed in Middle East and Balkans. It is produced by stirring yogurt in Chern separation machine and consists of substances such as water, yogurt, and salt in addition to aqueous extracts of native herbs. The magnetic multi-walled carbon nanotubes (MWCNT-Fe3 O4 ) were used as adsorbents of phthalate acid esters (PAEs) due to a superior adsorption capability of hydrophobic compounds...
February 22, 2018: Environmental Science and Pollution Research International
Chih-Hsuan Hsia, Thanasekaran Jayakumar, Joen-Rong Sheu, Shin-Yi Tsao, Marappan Velusamy, Chih-Wei Hsia, Duen-Suey Chou, Chao-Chien Chang, Chi-Li Chung, Themmila Khamrang, Kao-Chang Lin
The regulation of platelet function by pharmacological agents that modulate platelet signaling has proven to be a positive approach to the prevention of thrombosis. Ruthenium complexes are fascinating for the development of new drugs, as they possess numerous chemical and biological properties. The present study aims to evaluate the structure-activity relationship (SAR) of newly synthesized ruthenium (II) complexes, TQ-1, TQ-2 and TQ-3 in agonists-induced washed human platelets. Silica gel column chromatography, aggregometry, immunoblotting, NMR, and X-ray analyses were performed in this study...
February 22, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
Diana Hernández-Monje, Liliana Giraldo, Juan Carlos Moreno-Piraján
The study of aliphatic compounds adsorption on activated carbon can be carried out from the energetic change involved in the interaction; the energy values can be determined from isotherms or by the immersion enthalpy. Vapor phase adsorption isotherms of hexane at 263 K on five activated carbons with different content of oxygenated groups and the immersion enthalpy of the activated carbons in hexane and water were determined in order to characterize the interactions in the solid-liquid system, and for calculating the hydrophobic factor of the activated carbons...
February 22, 2018: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
Hans-Jorg Schneider
The recent publication by Assaf et al in JPC B is important as it includes experimentally optimal data for the complexation of 22 hydrocarbons with cucurbit[7]uril , and applies state-of-the-art computational methods for their prediction. The correlations between calculated and experimental free binding energies were considered to be good, but one needs to point out that the coefficients ranged between R2 values of e.g. 0.84 and 0.75 and showed very large outliers. More important, the slope of correlation lines were mostly way off the expected value of 1...
February 22, 2018: Journal of Physical Chemistry. B
Qiancheng Zhao, Heng Zhou, Shaopeng Chi, Yanfeng Wang, Jianhua Wang, Jie Geng, Kun Wu, Wenhao Liu, Tingxin Zhang, Meng-Qiu Dong, Jiawei Wang, Xueming Li, Bailong Xiao
The mechanosensitive Piezo channels function as key eukaryotic mechanotransducers. However, their structures and mechanogating mechanisms remain unknown. Here we determine the three-bladed, propeller-like electron cryo-microscopy structure of mouse Piezo1 and functionally reveal its mechanotransduction components. Despite the lack of sequence repetition, we identify nine repetitive units consisting of four transmembrane helices each-which we term transmembrane helical units (THUs)-which assemble into a highly curved blade-like structure...
February 22, 2018: Nature
Rakesh Kumar, Dhananjay Jade, Dinesh Gupta
5-HydroxyTriptamine 2A antagonists are potential targets for treatment of various cerebrovascular and cardiovascular disorders. In this study we have developed and performed a unique screening pipeline for filtering ZINC database compounds on the basis of similarities to known antagonists to determine novel small molecule antagonists of 5-HydroxyTriptamine 2A. The screening pipeline is based on 2D similarity, 3D dissimilarity and a combination of 2D/3D similarity. The shortlisted compounds were docked to a 5-HydroxyTriptamine 2A homology based model, and complexes with low binding energies (287 complexes) were selected for molecular dynamics (MD) simulations in a lipid bilayer...
February 22, 2018: Journal of Biomolecular Structure & Dynamics
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