Rheology and atomic force microscopy (AFM) were employed to examine the microstructure of β-sitosterol:γ-oryzanol organogels in sunflower oil. Using time-resolved rheology, we followed gel formation, paying specific attention fibril aggregation process, which had not been studied detail previously for this system. AFM, observed structures directly obtained detailed information on structure, far exceeding previous studies. Our analysis suggests that though gels are formed by self-assembly...

The identification of immunogenic regions on the surface antigens, which are able to stimulate an immune response, is a major challenge for design new vaccines. Computational immunology aims at predicting such regions--in particular B-cell epitopes--but far from being reliably applicable large scale. To gain understanding into factors that contribute antigen-antibody affinity and specificity, we perform detailed analysis amino acid composition secondary structure antigen antibody surfaces,...

Abstract This article presents a summary of recent results relating to phytosterol oleogels. Oleogels represent novel way replacing saturated fat in food, whilst phytosterols have been shown actively lower low‐density lipoprotein ( LDL )‐ cholesterol levels. There are number technical challenges exploiting oleogels, including high sensitivity water. To facilitate their incorporation into the fundamental physiochemical processes which mediate formation these gels and two different approaches...

The identification of immunogenic regions on the surface antigens, which are able to be recognized by antibodies and trigger an immune response, is a major challenge for design new effective vaccines. prediction such through computational immunology techniques challenging goal, will ultimately lead drastic limitation experimental tests required validate their efficiency. However, current methods far from being sufficiently reliable and/or applicable large scale. We developed SEPIa, B-cell...

Many vascular diseases are characterized by increased levels of ROS that destroy the biological activity nitric oxide and limit cGMP formation. In present study, we investigated cGMP-forming ability HMR-1766 in cells exposed to oxidative stress. Pretreatment smooth muscle with H(2)O(2) reduced production stimulated sodium nitroprusside (SNP) or BAY 41-2272. However, pretreatment significantly responses. Similar results were obtained SIN-1, menadione, rotenone. addition, was more effective...

The quest for small drug-like compounds that selectively inhibit the function of biological targets has always been a major focus in pharmaceutical industry and academia as well. High-throughput screening compound libraries requires time, cost resources. Therefore, use alternative methods is necessary facilitating lead discovery. Computational techniques dock molecules into macromolecular predict affinity activity molecule are widely used drug design discovery, have become an integral part...

In this work, we have employed docking and atomistic molecular dynamics (MD) simulations supported by complementary experiments using atomic force microscopy, rheology, spectroscopy to investigate the self-assembled structure of β-sitosterol γ-oryzanol molecules into cylindrical tubules in a nonaqueous solvent. Docking models several phytosterols, including sitosterol, with oryzanol other sterol esters demonstrate that for systems form tubules, phytosterol sterane group must be stacked wedge...

We demonstrate that by mixing the phytosterol-ester oryzanol with lecithin in an organic solvent, both components may be dispersed at much higher concentrations than they individually. By adding water to these samples a solid like gel formed.

Sitosterol–oryzanol organogels are unstable near water, but shown to be stable in the presence of glycerol.

Abstract Human ACE is a central component of the renin–angiotensin system and major therapeutic target for cardiovascular diseases. The somatic form enzyme (sACE) comprises two homologous metallopeptidase domains (N C), each bearing zinc active site with similar but distinct substrate inhibitor specificities. In this study, we present biological activity silacaptopril, silylated analogue captopril, its binding affinity towards ACE. Based on recently determined crystal structures both...

Anthrax lethal factor (LF) is a zinc-metalloprotease that together with the protective antigen constitutes anthrax toxin, which most prominent virulence of disease. The solution nuclear magnetic resonance and in silico conformational dynamics 105 C-terminal residues LF catalytic core domain its apo form are described here. polypeptide adopts compact structure even absence Zn(2+) cofactor, while 40 N-terminal comprising metal ligands participate substrate inhibitor recognition exhibit more...

Combined blockade of the renin-angiotensin-aldosterone system (RAAS) is an attractive therapeutic strategy for treatment cardiovascular diseases. Vasopeptidase inhibitors are a group compounds capable inhibiting more than one enzyme, which leads to potentiation natriuretic peptide actions and suppression RAAS. In this study, molecular modeling has been used elucidate key structural features that govern binding and/or selectivity single compound toward zinc catalytic sites N- C-domains...

Abstract Over the last few years, food research and development have increasingly focused on reformulation, balancing desired dietary changes with environmental considerations consumer acceptability. This article includes a selection of case studies, from across industry sectors, which responded to health sustainability trends challenges creative solutions. These include innovative ingredients that may facilitate sugars saturated fat reduction increase amount fibre healthy fats in products....

The solution models of cyclo(87−99) MBP87-99, [Ala91,96] and [Arg91, Ala96] MBP87-99 have been determined through 2D NMR spectroscopy in DMSO-d6. Chemical shift analysis has performed an attempt to elucidate structural changes occurring upon substitution native residues. NMR-derived geometrical constraints used order calculate high-resolution conformers the above peptides. Conformational three synthetic analogues show that bioactivity, or lack it, may possibly be due distinct local structure...

The anthrax toxin of the bacterium Bacillus anthracis consists three distinct proteins, one which is lethal factor (LF). LF a gluzincin Zn-dependent, highly specific metalloprotease with molecular mass approximately 90 kDa that cleaves most isoforms family mitogen-activated protein kinase kinases (MEKs/MKKs) close to their amino termini, resulting in inhibition or more signaling pathways. Previous studies on crystal structures uncomplexed and complexed substrate MEK2 MKK-based synthetic...

Abstract Oleogels based on sterols such as β‐sitosterol blended with the sterol ester γ‐oryzanol are a very interesting class of systems, but there aspects their formation and structure that remain elusive. It has previously been shown methyl group C30 position sterol‐ester plays an important role in gelation. This work explored effect having groups both had gelation process subsequent gel structure. Lanosterol saponified (which was synthesized part this study) were identified materials...

Abstract Based on the crystal structure of extracellular domain (ECD) mouse nicotinic acetylcholine receptor (nAChR) alpha1 subunit bound to α‐bungarotoxin (α‐Btx) we have generated in silico models human nAChR α1 α‐Btx and α‐cobratoxin (α‐Cbtx), both presence absence N‐linked carbohydrate chain. To gain further insight into structural role glycosylation molecular dynamics (MD) simulations were carried out explicit solvent so as compare conformational binding interface between two toxins. An...

The gasotransmitter nitric oxide (NO) is a critical endogenous regulator of homeostasis, in major part via the generation cGMP (cyclic guanosine monophosphate) from GTP (guanosine triphosphate) by NO's main physiological receptor, soluble guanylate cyclase (sGC). sGC heterodimer, composed an α1 and β1 subunit, which latter contains heme-nitric oxide/oxygen (H-NOX) domain, responsible for NO recognition, binding signal initiation. NO/sGC/cGMP axis dysfunctional variety diseases, including...