EFMC: Trends in Medicinal Chemistry and Chemical Biology.

Ground-breaking research in disease biology and continuous efforts in method development have uncovered a range of potential new drug targets. Increasingly, the drug discovery process is informed by technologies involving chemical probes as tools. Applications for chemical probes comprise target identification and assessment, as well as the qualification of small molecules as chemical starting points and drug candidates.

Sustainable dyeing of ramie fiber with ternary reactive dye mixtures in liquid ammonia.

Liquid ammonia (LA) dyeing is a zero-effluent and sustainable dyeing technology investigated for textiles. In the present work, three bi-functional reactive dyes, Reactive Red 195 (R195), Reactive Yellow 145 (Y145), and Reactive Blue 194 (B194), were used to dye ramie fiber in liquid ammonia, and the dye exhaustion (%) and fixation (%) were compared with ramie fibers dyed with the same dyes in an aqueous dyeing method. Dyeing with a single reactive dye, a binary dye mixture, and a ternary dye mixture in liquid ammonia showed that all the dyes are highly compatible as they showed similar uptake.

Lysine methyltransferase inhibitors: where we are now.

Protein lysine methyltransferases constitute a large family of epigenetic writers that catalyse the transfer of a methyl group from the cofactor -adenosyl-l-methionine to histone- and non-histone-specific substrates. Alterations in the expression and activity of these proteins have been linked to the genesis and progress of several diseases, including cancer, neurological disorders, and growing defects, hence they represent interesting targets for new therapeutic approaches. Over the past two decades, the identification of modulators of lysine methyltransferases has increased tremendously, clarifying the role of these proteins in different physio-pathological states.

Modeling of Eddy Current Welding of Rail: Three-Dimensional Simulation.

In this paper is given a three-dimensional numerical simulation of the eddy current welding of rails where the longitudinal two directions are not ignored. In fact, usually it is considered a model where, in the two-dimensional numerical simulation of rail heat treatment, the longitudinal directions are ignored for the magnetic induction strength and temperature, and only the axial calculation is performed. Therefore, we propose the electromagnetic-thermal coupled three-dimensional model of eddy current welding.

Accelerating the repurposing of FDA-approved drugs against coronavirus disease-19 (COVID-19).

The recent release of the main protein structures belonging to SARS CoV-2, responsible for the coronavirus disease-19 (COVID-19), strongly pushed for identifying valuable drug treatments. With this aim, we show a repurposing study on FDA-approved drugs applying a new computational protocol and introducing a novel parameter called IVS. Starting with a virtual screening against three SARS CoV-2 targets (main protease, papain-like protease, spike protein), the top-ranked molecules were reassessed combining the Inverse Virtual Screening novel approach and MM-GBSA calculations.

Simulation of self-heating process on the nanoscale: a multiscale approach for molecular models of nanocomposite materials.

A theoretical-computational protocol to model the Joule heating process in nanocomposite materials is presented. The proposed modeling strategy is based on post processing of trajectories obtained from large scale molecular simulations. This protocol, based on molecular models, is the first one to be applied to organic nanocomposites based on carbon nanotubes (CNT).

Self-division of giant vesicles driven by an internal enzymatic reaction.

Self-division is one of the most common phenomena in living systems and one of the most important properties of life driven by internal mechanisms of cells. Design and engineering of synthetic cells from abiotic components can recreate a life-like function thus contributing to the understanding of the origin of life. Existing methods to induce the self-division of vesicles require external and non-autonomous triggers (temperature change and the addition of membrane precursors).

Self-Suspended Nanoparticles for N-Alkylation Reactions: A New Concept for Catalysis.

The catalytic activity of snowman-like and core-shell FeO/Au nanoparticles (NPs), obtained through a "wet chemistry" approach which directly restitutes nanocatalysts stable and highly active in the reaction medium, was tested towards N-alkylation reactions. The nanocatalysts were tested for the synthesis of secondary amines. The core-shell NPs, thanks to the surface properties, homogeneous dispersion and intimate connection with reagents in the catalyst medium, exhibited an excellent catalytic activity (e.

Inactivation of an urban wastewater indigenous strain by cerium doped zinc oxide photocatalysis.

Heterogeneous photocatalysis (HPC) is a subset of Advanced Oxidation Processes (AOPs) with potential future applications in water disinfection. Herein, a zinc oxide photocatalyst was doped with cerium at various atomic ratios ranging from 0 to 0.1 Ce : Zn.

Assessment of Microbial Community Structure and Function in Serially Passaged Wastewater Electro-Bioreactor Sludge: An Approach to Enhance Sludge Settleability.

Several studies have been carried out to understand bulking phenomena and the importance of environmental factors on sludge settling characteristics. The main objective of this study was to carry out functional characterization of microbial community structure of wastewater electro-bioreactor sludge as it undergoes serial passaging in the presence or absence of a current density over 15 days. Illumina MiSeq sequencing and QIIME were used to assess sludge microbial community shifts over time.