Application of Molecular Docking, Homology Modeling, and Chemometric Approaches to Neonicotinoid Toxicity against Aphis craccivora.

Neonicotinoids are known as effective pesticides against various insect species. They can harm useful insects including honeybees, with a relatively low threat to nontarget organisms and the environment. This paper presents combined methods to explore the insecticidal activity of neonicotinoids with diverse scaffolds, active against Aphis craccivora.

A New Perspective on Adsorbent Materials Based Impregnated MgSiO with Crown Ethers for Palladium Recovery.

The study of new useful, efficient and selective structures for the palladium ions' recovery has led to the development of a new series of macromolecules. Thus, this study presents a comparative behavior of two crown benzene ethers that modify the magnesium silicate surface used as adsorbent for palladium. These crown ethers are dibenzo18-crown-6 (DB18C6) and dibenzo 30-crown-10 (DB30C10).

Butyl-Methyl-Pyridinium Tetrafluoroborate Confined in Mesoporous Silica Xerogels: Thermal Behaviour and Matrix-Template Interaction.

Organic-inorganic silica composites have been prepared via acid catalyzed sol-gel route using tetramethoxysilan (TMOS) and methyl-trimethoxysilane (MTMS) as silica precursors and -butyl-3-methylpyridinium tetrafluoroborate ([bmPy][BF]) as co-solvent and pore template, by varying the content of the ionic liquid (IL). Morphology of the xerogels prepared using the ionic liquid templating agent were investigated using scanning electron microscopy and small angle neutron scattering (SANS). Thermal analysis has been used in order to evaluate the thermal and structural stability of the materials, in both nitrogen and synthetic air atmosphere.

Bowls, vases and goblets-the microcrockery of polymer and nanocomposite morphology revealed by two-photon optical tomography.

On the >1 µm scale the morphology of semicrystalline plastics like polyethylene or Nylon features spherulites, "shish-kebabs", cylinddrites and other crystalline aggregates which strongly affect mechanical and other material properties. Current imaging techniques give only a 2D picture of these objects. Here we show how they can be visualized in 3D using fluorescent labels and confocal microscopy.

Small Molecules of Natural Origin as Potential Anti-HIV Agents: A Computational Approach.

The human immunodeficiency virus type 1 (HIV-1), one of the leading causes of infectious death globally, generates severe damages to people's immune systems and makes them susceptible to serious diseases. To date, there are no drugs that completely remove HIV from the body. This paper focuses on screening 224,205 natural compounds of ZINC15 NPs subset to identify those with bioactivity similar to non-nucleoside reverse transcriptase inhibitors (NNRTIs) as promising candidates to treat HIV-1.

Inorganic Element Determination of Romanian L. Buds Extract and In Vitro Antiproliferative and Pro-Apoptotic Evaluation on A549 Human Lung Cancer Cell Line.

L. is a plant from family, native in Europe. Many parts of this tree can be used as active ingredients, but the most valuable are the buds.

Graphene Oxide Electroreduced onto Boron-Doped Diamond and Electrodecorated with Silver (Ag/GO/BDD) Electrode for Tetracycline Detection in Aqueous Solution.

A new electrochemical sensor designed by modifying the commercial boron-doped diamond (BDD) electrode with graphene oxide (GO) reduced electrochemically and further electrodecorated with silver (Ag), named the Ag/GO/BDD electrode, was selected among a series of the BDD, GOelectroreduced onto BDD (GO/BDD) and silver electrodeposited onto BDD (Ag/BDD) electrodes for the detection of tetracycline (TC) in aqueous solution. The best results regarding the sensitivity of 46.6 µA·µM·cm and the lowest limit of detection of 5 nM was achieved using square-wave voltammetry (SWV) operated at the step potential of 5 mV, modulation amplitude of 200 mV and the frequency of 10 Hz in alkaline medium.

Beyond Nitrogen in the Oxygen Reduction Reaction on Nitrogen-Doped Carbons: A NEXAFS Investigation.

Polymer electrolyte membrane fuel cells require cheap and active electrocatalysts to drive the oxygen reduction reaction. Nitrogen-doped carbons have been extensively studied regarding their oxygen reduction reaction. The work at hand looks beyond the nitrogen chemistry and brings to light the role of oxygen.

Bioprospecting Fluorescent Plant Growth Regulators from Arabidopsis to Vegetable Crops.

The phytohormone auxin is involved in almost every process of a plant's life, from germination to plant development. Nowadays, auxin research connects synthetic chemistry, plant biology and computational chemistry in order to develop innovative and safe compounds to be used in sustainable agricultural practice. In this framework, we developed new fluorescent compounds, ethanolammonium -aminobenzoate (HEA-ABA) and -nitrobenzoate (HEA-NBA), and investigated their auxin-like behavior on two main commercial vegetables cultivated in Europe, cucumber () and tomato (), in comparison to the model plant Arabidopsis ().

Aspects regarding colour fastness and adsorption studies of a new azo-stilbene dye for acrylic resins.

The aim of this study was the colour fastness investigation of the new synthetized direct symmetrical azo-stilbene dye, using two of the film field domain reference tests, namely the wet-scrub and the UV tests. The dye was incorporated in a water-based resin, and then was applied on a PCV foil. The film colour parameters were determined before and after 200 wet-scrub cycles.

Comparison of Structure and Adsorption Properties of Mesoporous Silica Functionalized with Aminopropyl Groups by the Co-Condensation and the Post Grafting Methods.

The adsorptive potential has been evaluated for the aminopropyl functionalized mesoporous silica materials obtained by co-condensation and post grafting methods. Nitrogen sorption, small angle neutron and X-ray scattering (SANS and SAXS) demonstrated high surface area and well-ordered hexagonal pore structure suitable for applications as adsorbents of metals from waste waters. A comparison of Cr(VI) adsorption properties of the materials prepared by different functionalization methods has been performed.

Removal of Emerging Pollutants from Water Using Environmentally Friendly Processes: Photocatalysts Preparation, Characterization, Intermediates Identification and Toxicity Assessment.

Pharmaceuticals and pesticides are emerging contaminants problematic in the aquatic environment because of their adverse effects on aquatic life and humans. In order to remove them from water, photocatalysis is one of the most modern technologies to be used. First, newly synthesized photocatalysts were successfully prepared using a sol-gel method and characterized by different techniques (XRD, FTIR, UV/Vis, BET and SEM/EDX).

Adsorption of Orange II Onto ZnAl-Layered Double Hydroxide Prepared From Zinc Ash.

The dye industry is one of the largest water consuming industries, and at the same time generates large quantities of wastewaters. The resulting wastewaters require proper treatment before discharge, because the dye contents have a negative effect on the water body and organisms present in it. The most efficient treatment method for water containing dyes is represented by adsorption processes.

Virtual screening and drug repurposing experiments to identify potential novel selective MAO-B inhibitors for Parkinson's disease treatment.

The main study's purpose is to detect novel natural products (NPs) that are potentially selective MAO-B inhibitors and, additionally, to computationally reposition the marketed drugs with a new therapeutic role for Parkinson's disease. To reach the goals, 3D similarity search, docking, ADMETox, and drug repurposing approaches were employed. Thus, an unbiased benchmarking dataset was built including selective and nonselective inhibitors for MAO-B compliant with both ligand- and structure-based virtual screening approaches.

Rapid Induction of the Unfolded Protein Response and Apoptosis by Estrogen Mimic TTC-352 for the Treatment of Endocrine-Resistant Breast Cancer.

Patients with long-term estrogen-deprived breast cancer, after resistance to tamoxifen or aromatase inhibitors develops, can experience tumor regression when treated with estrogens. Estrogen's antitumor effect is attributed to apoptosis via the estrogen receptor (ER). Estrogen treatment can have unpleasant gynecologic and nongynecologic adverse events; thus, the development of safer estrogenic agents remains a clinical priority.

DrugCentral 2021 supports drug discovery and repositioning.

DrugCentral is a public resource (http://drugcentral.org) that serves the scientific community by providing up-to-date drug information, as described in previous papers. The current release includes 109 newly approved (October 2018 through March 2020) active pharmaceutical ingredients in the US, Europe, Japan and other countries; and two molecular entities (e.

Off-Patent Drug Repositioning.

Drug repositioning aims to reuse "old" drugs to treat diseases outside their approved indication(s). Composition-of-matter patents and FDA exclusivities can hinder the immediate availability of some drugs to be repositioned (repurposed). Here, we analyze data from the FDA Orange Book and use current on-market patent validity and exclusivities to classify drugs into on-patent (ONP), off-patent (OFP), and off-market (OFM) sets.

Pharmacology and Molecular Mechanisms of Clinically Relevant Estrogen Estetrol and Estrogen Mimic BMI-135 for the Treatment of Endocrine-Resistant Breast Cancer.

Long-term estrogen deprivation (LTED) with tamoxifen (TAM) or aromatase inhibitors leads to endocrine-resistance, whereby physiologic levels of estrogen kill breast cancer (BC). Estrogen therapy is effective in treating patients with advanced BC after resistance to TAM and aromatase inhibitors develops. This therapeutic effect is attributed to estrogen-induced apoptosis via the estrogen receptor (ER).

Highly efficient and fast removal of colored pollutants from single and binary systems, using magnetic mesoporous silica.

Magnetic mesoporous silica material was tested as adsorbent for removal of two usual colored compounds present in industrial wastewater. The magnetic mesoporous silica was synthesized by modified sol-gel method and characterized from the morpho-textural, structural and magnetic point of view. The specific surface area and the total pore volume indicate a good adsorption capacity of the material, and the obtained saturation magnetization strength value denotes a good magnetic separation from solution.

Obtaining and Characterization of a Polydisperse System Used as a Transmembrane Carrier for Isosorbide Derivatives.

Due to their effect of vasodilatation, isosorbide nitrates represent one of the most important and most used solutions for angina pectoris. Unfortunately, these compounds have multiple dose-related adverse drug reactions such as headache, weakness, mild dizziness, and occasionally heart rate changes, nausea, vomiting, and sweating. The main aims of this research were to obtain and to evaluate new polyurethane (PU) structures that can be used as a proper transmembrane carrier with an improved release kinetic.