Spatially Formed Tenacious Nickel-Supported Bimetallic Catalysts for CO Methanation under Conventional and Induction Heating.

The paper introduces spatially stable Ni-supported bimetallic catalysts for CO methanation. The catalysts are a combination of sintered nickel mesh or wool fibers and nanometal particles, such as Au, Pd, Re, or Ru. The preparation involves the nickel wool or mesh forming and sintering into a stable shape and then impregnating them with metal nanoparticles generated by a silica matrix digestion method.

A Thiosemicarbazone Derivative as a Booster in Photodynamic Therapy-A Way to Improve the Therapeutic Effect.

Photodynamic therapy is one of the most patient friendly and promising anticancer therapies. The active ingredient is irradiated protoporphyrin IX, which is produced in the body that transfers energy to the oxygen-triggering phototoxic reaction. This effect could be enhanced by using iron chelators, which inhibit the final step of heme biosynthesis, thereby increasing the protoporphyrin IX concentration.

Unsupervised Learning in Drug Design from Self-Organization to Deep Chemistry.

The availability of computers has brought novel prospects in drug design. Neural networks (NN) were an early tool that cheminformatics tested for converting data into drugs. However, the initial interest faded for almost two decades.

Functional and Material Properties in Nanocatalyst Design: A Data Handling and Sharing Problem.

(1) Background: Properties and descriptors are two forms of molecular in silico representations. Properties can be further divided into functional, e.g.

Enhancing the CO capturing ability in leaf via xenobiotic auxin uptake.

Plants are masterpieces of evolution that is based on carbon chemistry. In particular, plant leaves are biosynthetic factories able to convert CO into carbohydrates and oxygen. It is worth noting that mimicking the efficiency of a natural plant and natural leaf is still a challenge for contemporary chemistry.

Live cell imaging by 3-imino-(2-phenol)-1,8-naphthalimides: The effect of ex vivo hydrolysis.

A series of 3-amino-N-substituted-1,8-naphthalimides and their salicylic Schiff base derivatives were synthesized. The structure of the obtained compounds was confirmed using H and C NMR, FT-IR spectroscopy and elemental analysis and COSY and HMQC for the representative molecules. The photophysical (UV-Vis, PL) and biological properties of all of the prepared compounds were studied.

Impact of thiosemicarbazones on the accumulation of PpIX and the expression of the associated genes.

Thiosemicarbazone derivatives are known for their broad biological activity including their antitumor potency. The aim of the current study was to examine the effect of a novel series of non-toxic iron chelators on the accumulation of protoporphyrin IX after external 5-aminolevulonic acid administration. From this series we selected one the most promising derivative which causes a pronounced increase in the concentration of protoporphyrin IX.

Ligand potency - an essential estimator for drug design: between intuition, misinterpretation and serendipity.

This is a review of developments in the field of potency, which is an essential estimator for drug design. We discuss the basic concepts of research and discovery, focusing on how misinterpretation in this area, - but also intuition and serendipity, which are common in drug design - helped us to pave a bumpy road towards better drugs. How far we still are from this goal can be seen in the Eroom law, which states that the efficiency of pharma research and development is decreasing.

Ligand Potency, Efficiency and Drug-likeness: A Story of Intuition, Misinterpretation and Serendipity.

The concept of ligand potency is briefly discussed here as well as why this is still a challenge for its complete comprehension. In this context, we explain also the meaning of ligand efficiency (LE), which has been greeted with both enthusiasm and criticism among the drug design audience. A full understanding of LE requires the complex interpretation of the potency concept presenting the uncertainty similar to this of the Zeno paradox.

Novel Benzene-Based Carbamates for AChE/BChE Inhibition: Synthesis and Ligand/Structure-Oriented SAR Study.

A series of new benzene-based derivatives was designed, synthesized and comprehensively characterized. All of the tested compounds were evaluated for their in vitro ability to potentially inhibit the acetyl- and butyrylcholinesterase enzymes. The selectivity index of individual molecules to cholinesterases was also determined.

Anticancer activity of the thiosemicarbazones that are based on di-2-pyridine ketone and quinoline moiety.

Thiosemicarbazones (TSC) are a subclass of iron-chelating agents that are believed to have an anticancer activity. The high potential for the application of this compound class can be illustrated by a fact that three TSC have entered clinical trials. The ability to chelate metal ions results in several biochemical changes in the cellular metabolism and growth.

A Study of Catalytic Oxidation of a Library of C₂ to C₄ Alcohols in the Presence of Nanogold.

The classical stoichiometric oxidation of alcohols is an important tool in contemporary organic chemistry. However, it still requires huge modifications in order to comply with the principles of green chemistry. The use of toxic chemicals, hazardous organic solvents, and the large amounts of toxic wastes that result from the reactions are a few examples of the problems that must be solved.

The role of oxidative stress in activity of anticancer thiosemicarbazones.

Thiosemicarbazones are chelators of transition metals such as iron or copper whose anticancer potency is intensively investigated. Although two compounds from this class have entered clinical trials, their precise mechanism of action is still unknown. Recent studies have suggested the mobilization of the iron ions from a cell, as well as the inhibition of ribonucleotide reductase, and the formation of reactive oxygen species.

Piperazinyl fragment improves anticancer activity of Triapine.

A new class of TSCs containing piperazine (piperazinylogs) of Triapine, was designed to fulfill the di-substitution pattern at the TSCs N4 position, which is a crucial prerequisite for the high activity of the previously obtained TSC compounds-DpC and Dp44mT. We tested the important physicochemical characteristics of the novel compounds L1-L12. The studied ligands are neutral at physiological pH, which allows them to permeate cell membranes and bind cellular Fe pools more readily than less lipid-soluble ligands, e.

Electrolytic copper as cheap and effective catalyst for one-pot triazole synthesis.

Electrolytic copper is a well-known form of pure, oxygen free copper that is used for industrial applications. In this work, the catalytic potential of this relatively cheap material was studied. The addition of less than 0.

The Forty-Sixth Euro Congress on Drug Synthesis and Analysis: Snapshot .

The 46th EuroCongress on Drug Synthesis and Analysis (ECDSA-2017) was arranged within the celebration of the 65th Anniversary of the Faculty of Pharmacy at Comenius University in Bratislava, Slovakia from 5-8 September 2017 to get together specialists in medicinal chemistry, organic synthesis, pharmaceutical analysis, screening of bioactive compounds, pharmacology and drug formulations; promote the exchange of scientific results, methods and ideas; and encourage cooperation between researchers from all over the world. The topic of the conference, "Drug Synthesis and Analysis," meant that the symposium welcomed all pharmacists and/or researchers (chemists, analysts, biologists) and students interested in scientific work dealing with investigations of biologically active compounds as potential drugs. The authors of this manuscript were plenary speakers and other participants of the symposium and members of their research teams.

Beware of ligand efficiency (LE): understanding LE data in modeling structure-activity and structure-economy relationships.

Background: On the one hand, ligand efficiency (LE) and the binding efficiency index (BEI), which are binding properties (B) averaged versus the heavy atom count (HAC: LE) or molecular weight (MW: BEI), have recently been declared a novel universal tool for drug design. On the other hand, questions have been raised about the mathematical validity of the LE approach.

Results: In fact, neither the critics nor the advocates are precise enough to provide a generally understandable and accepted chemistry of the LE metrics.

Iron Chelators and Exogenic Photosensitizers. Synergy through Oxidative Stress Gene Expression.

In non-invasive anticancer photodynamic therapy (PDT), a nontoxic photosensitizer (PS), which is activated by visible light, is used as a magic bullet that selectively destroys cancer cells. Recently, we described the combined therapy of 5-aminolevulinic acid (ALA-PDT) with thiosemicarbazone (TSC), i.e.

Between Descriptors and Properties: Understanding the Ligand Efficiency Trends for G Protein-Coupled Receptor and Kinase Structure-Activity Data Sets.

The chemical meaning of the ligand efficiency (LE) metrics is explained in this paper using a large G protein-coupled receptor (GPCR) and kinase structure-activity (IC, K) data set. Although there is a controversy in the literature regarding both the mathematical validity and the performance of LE, it is in common use as an early estimator for drug optimization. Apparently, the numerous con arguments are not convincing enough.

The Eighth Central European Conference "Chemistry towards Biology": Snapshot.

The Eighth Central European Conference "Chemistry towards Biology" was held in Brno, Czech Republic, on August 28-September 1, 2016 to bring together experts in biology, chemistry and design of bioactive compounds; promote the exchange of scientific results, methods and ideas; and encourage cooperation between researchers from all over the world. The topics of the conference covered "Chemistry towards Biology", meaning that the event welcomed chemists working on biology-related problems, biologists using chemical methods, and students and other researchers of the respective areas that fall within the common scope of chemistry and biology. The authors of this manuscript are plenary speakers and other participants of the symposium and members of their research teams.

Molecular descriptor data explain market prices of a large commercial chemical compound library.

The relationship between the structure and a property of a chemical compound is an essential concept in chemistry guiding, for example, drug design. Actually, however, we need economic considerations to fully understand the fate of drugs on the market. We are performing here for the first time the exploration of quantitative structure-economy relationships (QSER) for a large dataset of a commercial building block library of over 2.

The analysis of the market success of FDA approvals by probing top 100 bestselling drugs.

Target-oriented drug discovery is the main research paradigm of contemporary drug discovery. In target-oriented approaches, we attempt to maximize in vitro drug potency by finding the optimal fit to the target. This can result in a higher molecular complexity, in particular, the higher molecular weight (MW) of the drugs.

Catalytic Gas-Phase Glycerol Processing over SiO2-, Cu-, Ni- and Fe- Supported Au Nanoparticles.

In this study, we investigated different metal pairings of Au nanoparticles (NPs) as potential catalysts for glycerol dehydration for the first time. All of the systems preferred the formation of hydroxyacetone (HYNE). Although the bimetallics that were tested, i.