Abstract：
:α-Synuclein is an intrinsically disordered protein whose aggregation is related to Parkinson's disease and other neurodegenerative disorders. Metal cations are one of the main factors affecting the propensity of α-synuclein to aggregate, either by directly binding to it or by catalyzing the production of reactive oxygen species that oxidize it. His50, Asp121 and several additional C-terminal α-synuclein residues are binding sites for numerous metal cations, while methionine sulfoxidation occurs readily on this protein under oxidative stress conditions. Molecular dynamics simulations are an excellent tool to obtain a microscopic picture of how metal binding or methionine sulfoxidation alter the conformational preferences of α-synuclein and, hence, its aggregation propensity. In this work, we report the first coarse-grained molecular dynamics study comparing the conformational ensembles of the native protein, the protein bound to either Cu2+ or Ca2+ at its main binding sites, and the methionine-sulfoxidized protein. Our results suggest that these events alter the transient α-synuclein intramolecular contacts, inducing a greater solvent exposure of its hydrophobic, aggregation-prone NAC domain, in full agreement with a recent experimental study on Ca2+ binding. Moreover, metal-binding residues directly participate in the long-range contacts that shield this domain and regulate α-synuclein aggregation. These results provide a molecular-level rationalization of the enhanced fibrillation experimentally observed in the presence of Cu2+ or Ca2+ and the oligomerization induced by methionine sulfoxidation.
journal_name
Int J Biol Macromoljournal_title
International journal of biological macromoleculesauthors
Ramis R,Ortega-Castro J,Vilanova B,Adrover M,Frau Jdoi
10.1016/j.ijbiomac.2020.12.018subject
Has Abstractpub_date
2021-02-01 00:00:00pages
251-263eissn
0141-8130issn
1879-0003pii
S0141-8130(20)35176-Xjournal_volume
169pub_type
杂志文章abstract：:A novel biopolymer-based superporous hydrogel (SPH) was synthesized through chemical crosslinking by graft copolymerization of 2-hydroxyethyl methacrylate (HEMA) and acrylic acid (AA) on to xanthan gum (XG) via redox initiator system of ammonium persulfate (APS) and N, N, N', N'-tetramethylethylenediamine (TMED), in t...
journal_title：International journal of biological macromolecules
pub_type： 杂志文章
doi：10.1016/j.ijbiomac.2009.07.007
更新日期：2009-11-01 00:00:00
abstract：:L-Lactic acid (LA)-grafted-gum arabic (GA) graft copolymer [OLLA-g-GA] was prepared by using microwave heating in which the hydrophilic GA was grafted with insitu grown lactic acid oligomer. The grafting at OH and NH groups in GA backbone with oligo-(l-lactic acid) (OLLA) chains proved with the help of FTIR and NMR an...
journal_title：International journal of biological macromolecules
pub_type： 杂志文章
doi：10.1016/j.ijbiomac.2018.07.199
更新日期：2018-12-01 00:00:00
abstract：:Two types of the biological macromolecules poly(R-3-hydroxyalkanoates) have been identified: the high-molecular-weight microbial storage material (sPHA) and a short-chain variety, consisting of butyrate and valerate residues, complexed with other biomacromolecules such as calcium polyphosphate or proteins (cPHB/PHV). ...
journal_title：International journal of biological macromolecules
pub_type： 杂志文章,评审
doi：10.1016/s0141-8130(99)00037-9
更新日期：1999-06-01 00:00:00
abstract：:The research presented aims at developing Ropinirole hydrochloride (RHCl) nanoemulsion (NE) with nigella oil for Parkinson's disease (PD). In silico study was done to explore interactions of ropinirole and thymoquinone at receptor site (TNF-α and NFK-β). Ropinirole and Thymoquinone forms a hydrogen bond with residue A...
journal_title：International journal of biological macromolecules
pub_type： 杂志文章
doi：10.1016/j.ijbiomac.2020.11.207
更新日期：2021-01-15 00:00:00
abstract：:In this work, response surface methodology (RSM) and microwave pretreatment were used to extract pectin from Premna microphylla Turcz leaves (PMTL). The process variables were optimized by the isovariant central composite design to improve the pectin extraction yield. The optimum conditions obtained were as follows, e...
journal_title：International journal of biological macromolecules
pub_type： 杂志文章
doi：10.1016/j.ijbiomac.2019.03.056
更新日期：2019-06-15 00:00:00
abstract：:Gelatin from saithe (Pollachius virens) skin, with high mineral content, was characterized and compared to marine gelatin from the market. As expected, gelatin extracted from the saithe skin had a high mineral content (>20%), compared to commercial gelatin (<0.2%). SDS-PAGE analysis revealed the presence of α-chains, ...
journal_title：International journal of biological macromolecules
pub_type： 杂志文章
doi：10.1016/j.ijbiomac.2020.04.047
更新日期：2020-08-01 00:00:00
abstract：:Indian cobra (Naja naja) envenomation is frequently reported across Indian subcontinent. Geographical differences in the venom composition of a particular species of snake often leads to inconsistencies in the antivenom neutralization. Consequently, determining the venom proteome from every locale is necessary for the...
journal_title：International journal of biological macromolecules
pub_type： 杂志文章
doi：10.1016/j.ijbiomac.2020.05.106
更新日期：2020-10-01 00:00:00
abstract：:The aim of this study was to optimize the mechanical and texture properties of edible film improving its antibacterial property after adding rosemary essential oil (REO) using a Doehlert matrix. Films with the highest mechanical properties were acquired using a polymer composition of 65.2% glycerol, 24.3% gelatin, 10....
journal_title：International journal of biological macromolecules
pub_type： 杂志文章
doi：10.1016/j.ijbiomac.2020.03.092
更新日期：2020-07-01 00:00:00
abstract：:Bacillus licheniformis ATCC 9945A was cultivated in shake flasks using citrate (12 gl-1), glutamate (20 gl-1) and glycerol (80 gl-1) as carbon sources for cell growth and gamma-poly(glutamic acid) (gamma-PGA) production. The effect of the MnSO4 concentration in the medium over a range from 0.0 to 615 microns was studi...
journal_title：International journal of biological macromolecules
pub_type： 杂志文章
doi：10.1016/0141-8130(95)98153-p
更新日期：1995-10-01 00:00:00
abstract：:The molecular weight and chain conformation of an exopolysaccharide (EPS), S2, from Lactobacillus rhamnosus KF5 were determined by size-exclusion chromatography combined with multi-angle laser light scattering (SEC-MALLS), dynamic light scattering (DLS), viscometry and atomic force microscopy (AFM). The weight-average...
journal_title：International journal of biological macromolecules
pub_type： 杂志文章
doi：10.1016/j.ijbiomac.2014.10.015
更新日期：2015-01-01 00:00:00
abstract：:Bacterially synthesized poly(hydroxyalkanoate)s (PHAs) suffers from low crystallization rate which is enhanced by using tailor-made oxalamide compounds as nucleators. The influence of nucleator configurations on the crystallization behaviour of the PHAs was investigated using differential scanning calorimetry (DSC), p...
journal_title：International journal of biological macromolecules
pub_type： 杂志文章
doi：10.1016/j.ijbiomac.2017.06.001
更新日期：2017-11-01 00:00:00
abstract：:In order to explore Qingke β-glucans as functional food ingredients for prevention of obesity, the physicochemical structures, in vitro binding properties, and inhibitory activities on pancreatic lipase of β-glucans from three different Qingke cultivars, including Ganyucang (black), Dingqing (blue), and Zangqing 320 (...
journal_title：International journal of biological macromolecules
pub_type： 杂志文章
doi：10.1016/j.ijbiomac.2018.09.023
更新日期：2018-12-01 00:00:00
abstract：:Hyperglycaemic influence on carcinogenesis and tumour progression is emerging as a link between diabetes and cancer. This work establishes the disturbed structural integrity of nucleosomal linker histone H1 by methyglyoxal (MG) and then correlates the role of modified H1 in the auto-immunopathogenesis of multiple canc...
journal_title：International journal of biological macromolecules
pub_type： 杂志文章
doi：10.1016/j.ijbiomac.2016.12.060
更新日期：2017-03-01 00:00:00
abstract：:Lignin as the second most abundant and the only polyaromatics-contained bio-polymer in plant has been most studied for various applications. In the past decade, the utilization of lignin for value-added materials has been extensively sought after since lignin valorization represents one of the main challenging issues ...
journal_title：International journal of biological macromolecules
pub_type： 杂志文章,评审
doi：10.1016/j.ijbiomac.2019.05.198
更新日期：2019-08-15 00:00:00
abstract：:To improve the thermostability of r27RCL from Rhizopus chinensis and broaden its industrial applications, we used rational design (FoldX) according to ΔΔG calculation to predict mutations. Four thermostable variants S142A, D217V, Q239F, and S250Y were screened out and then combined together to generate a quadruple-mut...
journal_title：International journal of biological macromolecules
pub_type： 杂志文章
doi：10.1016/j.ijbiomac.2020.05.243
更新日期：2020-10-01 00:00:00
abstract：:The aim of this study was to evaluate the effects of ionic liquids (ILs) and ultrasound on the solubility and aggregation behavior of soy protein isolate (SPI). A variety of ILs were tested. Results showed that changes in cation or anion altered the physicochemical properties of ionic liquids, which in turn influenced...
journal_title：International journal of biological macromolecules
pub_type： 杂志文章
doi：10.1016/j.ijbiomac.2020.08.031
更新日期：2020-12-01 00:00:00
abstract：:Bacterial cellulose (BC) has received immense interest in medical, pharmaceutical, and other related fields owing to its intrinsic physical, mechanical, and biological features. Its structural features offer an ideal environment for developing composites, thereby further extending its areas of applications. BC was ini...
journal_title：International journal of biological macromolecules
pub_type： 杂志文章
doi：10.1016/j.ijbiomac.2020.12.042
更新日期：2021-01-31 00:00:00
abstract：:Cysteine-Rich Secretory Proteins (CRISP) are widespread in snake venoms and known to target ion channels. More recently, CRISPs have been shown to mediate inflammatory responses. Involvement of potential receptor in CRISP-induced inflammatory reactions, however, remains unknown. A CRISP protein named as Nk-CRISP, was ...
journal_title：International journal of biological macromolecules
pub_type： 杂志文章
doi：10.1016/j.ijbiomac.2020.05.169
更新日期：2020-10-01 00:00:00
abstract：:Many restoring formulations for damaged hair keratin have been developed. Some patents claim that the hair repair occurs through the reconstruction of disulfide bridges of keratin, through α,β-unsaturated Michael acceptors, such as shikimic acid and bis-aminopropyl diglycol dimaleate. To gain more insights into the po...
journal_title：International journal of biological macromolecules
pub_type： 杂志文章
doi：10.1016/j.ijbiomac.2020.11.194
更新日期：2021-01-15 00:00:00
abstract：:A simple method to fabricate redox-responsive composite hydrogel films via incorporating chitosan (CS) microspheres into carboxymethyl cellulose (CMC) hydrogel using a di-sulphide cross-linker cystamine dihydrochloride (CYS) have done in this paper. Dual drugs, an anticancer, 5-Fluorouracil (5-FU) and an antibiotic, T...
journal_title：International journal of biological macromolecules
pub_type： 杂志文章
doi：10.1016/j.ijbiomac.2019.05.049
更新日期：2019-08-01 00:00:00
abstract：:Chrysin, a bioactive flavonoid, was investigated for its potential to inhibit the activity of xanthine oxidase (XO), a key enzyme catalyzing xanthine to uric acid and finally causing gout. The kinetic analysis showed that chrysin possessed a strong inhibition on XO ability in a reversible competitive manner with IC50 ...
journal_title：International journal of biological macromolecules
pub_type： 杂志文章
doi：10.1016/j.ijbiomac.2015.08.017
更新日期：2015-11-01 00:00:00
abstract：:Poly(3-hydroxybutyrate) (PHB) is a common polyhydroxyalkanoate (PHA) with potential as an alternative for petroleum-based plastics. Previously, we reported a new strain, Halomonas sp. YLGW01, which hyperproduces PHB with 94% yield using fructose. In this study, we examined the PHB production machinery of Halomonas sp....
journal_title：International journal of biological macromolecules
pub_type： 杂志文章
doi：10.1016/j.ijbiomac.2020.11.163
更新日期：2021-01-15 00:00:00
abstract：:3-Methyl-1-(4-sulfonylbutyl) imidazolium hydrogensulfate, [HO3S(CH2)4mim]HSO4, was applied as an extractant in an ultrasound-microwave synergistic extraction approach to substitute conventional solvent for the extraction of pectin from the albedo part of pomelo peels. The analysis of variance (ANOVA) test and response...
journal_title：International journal of biological macromolecules
pub_type： 杂志文章
doi：10.1016/j.ijbiomac.2016.10.028
更新日期：2017-01-01 00:00:00
abstract：:The objective of this study was to prepare and characterize chitosan-magnesium aluminum silicate (CS-MAS) nanocomposite films as a buccal delivery system for nicotine (NCT). The effects of the CS-MAS ratio on the physicochemical properties, release and permeation, as well as on the mucoadhesive properties, were invest...
journal_title：International journal of biological macromolecules
pub_type： 杂志文章
doi：10.1016/j.ijbiomac.2012.12.043
更新日期：2013-04-01 00:00:00
abstract：:A novel extracellular lignin peroxidase (called LiP-SN) was produced and purified from a newly isolated Streptomyces griseosporeus strain SN9. The findings revealed that the pure enzyme was a monomeric protein with an estimated molecular mass of 43 kDa and a Reinheitzahl value of 1.63. The 19 N-terminal residue sequen...
journal_title：International journal of biological macromolecules
pub_type： 杂志文章
doi：10.1016/j.ijbiomac.2014.11.021
更新日期：2015-02-01 00:00:00
abstract：:In the present work, we have studied the structure and thermal stability of bovine serum albumin (BSA)-locust bean gum (LBG) mixture. It was found from the spectral results that the presence of LBG resulted in slightly decreasing the α-helical content and the partly unfolding of the skeleton of BSA. LBG binds to the n...
journal_title：International journal of biological macromolecules
pub_type： 杂志文章
doi：10.1016/j.ijbiomac.2017.12.139
更新日期：2018-05-01 00:00:00
abstract：:The potential of hydrothermal technology was utilized for the preparation of promising adsorbents in order to overcome the troubles of methemoglobinemia (blue baby syndrome) and eutrophication which is caused by excess nitrate (NO3-) and phosphate (PO43-) ions in water. Hence, in the present investigation, the chitosa...
journal_title：International journal of biological macromolecules
pub_type： 杂志文章
doi：10.1016/j.ijbiomac.2019.02.106
更新日期：2019-06-01 00:00:00
abstract：:In this study, we have analyzed the structural and functional changes in the nature of Allium sativum Protease Inhibitor (ASPI) on undergoing various denaturation with variable range of pH, temperature and urea (at pH 8.2). ASPI being anti-tryptic in nature has native molecular mass of ∼15kDa. The conformational stabi...
journal_title：International journal of biological macromolecules
pub_type： 杂志文章
doi：10.1016/j.ijbiomac.2017.05.075
更新日期：2017-10-01 00:00:00
abstract：:The aim of this study was to develop a novel approach allowing simultaneous enrichment as well as specific and fast detection of Escherichia coli O157:H7 by indirect ELISA using optimized support membrane based on chitosan (CHI), cellulose nanocrystals (CNCs), and glycerol (GLY). Therefore, combining the step of the c...
journal_title：International journal of biological macromolecules
pub_type： 杂志文章
doi：10.1016/j.ijbiomac.2019.09.225
更新日期：2020-03-01 00:00:00
abstract：:Thioglycolic acid modified superparamagnetic iron oxide nanoparticles (TG-APTS-SPION) were synthesized by using (3-aminopropyl) triethoxysilane (APTS) and thioglycolic acid (TG). Actin was immobilized on the nanoparticle surfaces. Binding amount of the actin (Act) on TG-APTS-SPIONs was determined by using a calibratio...
journal_title：International journal of biological macromolecules
pub_type： 杂志文章
doi：10.1016/j.ijbiomac.2014.10.006
更新日期：2015-01-01 00:00:00
