Evaluation of the release kinetics of hydrophilic and lipophilic compounds from lipid-polymer hybrid nanoparticles.

In disease treatment, maintaining therapeutic drug concentrations often requires multiple doses. Lipid/polymer hybrid nanoparticles (LPHNPs) offer a promising solution by facilitating sustained drug delivery within therapeutic ranges. Here, we synthesized poly(lactic--glycolic acid) (PLGA) nanoparticles coated with soy lecithin using nanoprecipitation and self-assembly techniques.

Laccase catalytic activity shielded by SiO nanostructured materials: an and approach.

This study investigates the enhancement of enzymatic catalytic performance by immobilizing laccase on various nanostructured mesoporous silica materials (SBA-15, MCF, and MSU-F). The activity of immobilized laccase was evaluated under different hydrothermal, pH, and solvent conditions, with laccase@MSU-F showing a three-fold increase in stability. Laccase immobilized on these materials demonstrated stability in a pH range of 4.

Molecular dynamics and free energy calculations of clozapine bound to D2 and H1 receptors reveal a cardiometabolic mitigated derivative.

Most atypical antipsychotics derive from a high dropout of drug treatments due to adverse cardiometabolic side effects. These side effects are caused, in part, by the H1 receptor blockade. The current work sought a clozapine derivative with a reduced affinity for the H1 receptor while maintaining its therapeutic effect linked to D2 receptor binding.

Synthesis and optimization of photothermal properties of NIR emitting LiGaO: Cr and gold nanorods as hybrid materials for theranostic applications.

The increase in incidence of degenerative diseases has fueled the development of novel materials, mostly focused on reducing adverse effects caused by current medical therapies. Theranostic materials represent an alternative to treat degenerative diseases, since they combine diagnostic properties and localized therapy within the same material. This work presents the synthesis and characterization of hybrid materials designed for theranostic purposes.

Influence of the fluoroethylene carbonate on the electrochemical behavior of BiGeO as Lithium-ion anode.

Systematic ex-situ X-ray diffraction (XRD) characterization and electrochemical study revealed the key roles that the cut-off voltage and fluoroethylene carbonate (FEC) additive play on improving electrochemical performance of the BiGeO-based (BGO) electrode. The ex-situ XRD analysis revealed that BGO particles suffer multiphase transitions during the (dis)charge reactions, being observed some phases as BiO, BiLi, LiO, GeLi, GeLi, GeLi, GeLi, GeLi, BiO and GeO. The electrochemical evaluation exhibited that the addition of 5 v/v% of FEC in 1.

Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning.

One of the main challenges of structure-based virtual screening (SBVS) is the incorporation of the receptor's flexibility, as its explicit representation in every docking run implies a high computational cost. Therefore, a common alternative to include the receptor's flexibility is the approach known as ensemble docking. Ensemble docking consists of using a set of receptor conformations and performing the docking assays over each of them.

Design of Novel Mutant Anti-MUC1 Aptamers for Targeted Cancer Therapy.

The transmembrane glycoprotein mucin 1 (MUC1) is an attractive tumor marker for cancer therapy and diagnosis. The nine amino acid extracellular epitope APDTRPAPG of this protein is selectively recognized by the S2.2 single-stranded DNA anti-MUC1 aptamer, which has emerged as a promising template for designing novel targeting agents for MUC1-directed therapy.

Bismuth germanate (BiGeO), a promising high-capacity lithium-ion battery anode.

An unexplored promising lithiation-host anode material, Bi4Ge3O12, delivers a reversible specific discharge capacity of ∼586 mA h g-1 at 200 mA g-1 after 500 cycles with a coulombic efficiency of ∼99.8%. DFT calculations detected distorted [BiO6]9- octahedra, and the band structure of BGO revealed an indirect gap of 3.

Scoring of Side-Chain Packings: An Analysis of Weight Factors and Molecular Dynamics Structures.

The protein side-chain packing problem (PSCPP) is a central task in computational protein design. The problem is usually modeled as a combinatorial optimization problem, which consists of searching for a set of rotamers, from a given rotamer library, that minimizes a scoring function (SF). The SF is a weighted sum of terms, that can be decomposed in physics-based and knowledge-based terms.

Enhanced Degradation of Pesticide Dichlorophen by Laccase Immobilized on Nanoporous Materials: A Cytotoxic and Molecular Simulation Investigation.

Use of pesticides is usually related to overproduction of crops in order to overcome worldwide demand of food and alimentary safety. Nevertheless, pesticides are environmental persistent molecules, such as the organochlorine pesticides, which are often found in undesired places. In this work, we show that a hybrid nanomaterial (laccase-MSU-F) readily oxidizes the pesticide dichlorophen, reducing its acute genotoxicity and apoptotic effects.

A workflow for in silico design of hIL-10 and ebvIL-10 inhibitors using well-known miniprotein scaffolds.

The over-expression of immune-suppressors such as IL-10 is a crucial landmark in both tumor progression, and latent viral and parasite infection. IL-10 is a multifunctional protein. Besides its immune-cell suppressive function, it also promotes B-cell tumorigenesis of lymphomas and melanoma.

A biosensor based on laccase immobilized on nitrogen-doped multiwalled carbon nanotubes and graphene oxide for polyphenol detection.

The use of nanomaterials allows the design of ultrasensitive biosensors with advantages in the detection of organic molecules. Catechol and catechin are molecules that occur naturally in fruits, and their presence in products like dyes and wines affects quality standards. In this study, catechol and catechin were measured at the nanoscale by means of cyclic voltammetry.

Enzyme orientation for direct electron transfer in an enzymatic fuel cell with alcohol oxidase and laccase electrodes.

A new full enzymatic fuel cell was built and characterized. Both enzymatic electrodes were molecularly oriented to enhance the direct electron transfer between the enzyme active site and the electrode surface. The anode consisted in immobilized alcohol oxidase on functionalized carbon nanotubes with 4-azidoaniline, which acts as active-site ligand to orientate the enzyme molecule.

Bioreduction of some common carbonylic compounds mediated by yeasts.

Bioreduction of several prochiral carbonylic compounds such as acetophenone (1), ethyl acetoacetate (2) and ethyl phenylpropionate (3) to the corresponding optically active sec-alcohols 1a-3a was performed using wild-type strains of Pichia pastoris UBB 1500, Rhodotorula sp., and Saccharomyces cerevisiae. The reductions showed moderate to excellent conversion and high enantiomeric excess, in an extremely mild and environmentally benign manner in aqueous medium, using glucose as cofactor regeneration system.