Multistep rational molecular design and combined docking for discovery of novel classes of inhibitors of SARS-CoV-2 main protease 3CLpro.

The main protease (3CLpro) of SARS-CoV and SARS-CoV-2 is a promising target for discovery of novel antiviral agents. In this paper, new possible inhibitors of 3CLpro with high predicted binding affinity were detected through multistep computer-aided molecular design and bioisosteric replacements. For discovery of prospective 3CLpro binders several virtual ligand libraries were created and combined docking was performed.

Structure and genetics of the O-antigen of Enterobacter cloacae K7 containing di-N-acetylpseudaminic acid.

The O-antigen (O-polysaccharide) is an essential component of lipopolysaccharide on the surface of Gram-negative bacteria and plays an important role in interaction with host organisms. In this study, we investigated the chemical structure and characterized the gene cluster of Enterobacter cloacae K7 O-antigen. As judged by sugar analyses along with NMR spectroscopy data, E.

Polymer Nanocomposites of Selenium Biofabricated Using Fungi.

Nanoparticle-reinforced polymer-based materials effectively combine the functional properties of polymers and unique characteristic features of NPs. Biopolymers have attained great attention, with perspective multifunctional and high-performance nanocomposites exhibiting a low environmental impact with unique properties, being abundantly available, renewable, and eco-friendly. Nanocomposites of biopolymers are termed green biocomposites.

Study of plants for phytoremediation of oil-contaminated soil.

Long-term field observations of the natural vegetation cover in industrial and adjacent areas has revealed that the was one of the main plant family representatives of which were noted in oil-contaminated area. In this study against the background of the previously well characterized plant families and , the phytoremediation potential of plants was investigated under the field conditions and described. Among the members of this family, , , , , and were the most common in oil-contaminated areas.

Development of a Prototype Lateral Flow Immunoassay of Cortisol in Saliva for Daily Monitoring of Stress.

Emotional stress negatively affects the quality of a person's daily life. From a physiological point of view, stress is expressed in the excitation of the hypothalamic-pituitary-adrenal cortex axis, which leads to the release of the hormone cortisol into the blood. We developed a lateral flow immunoassay to detect cortisol in human salivary fluid and tested it on 10 healthy volunteers daily for about one month ( = 293 saliva samples).

Gene Expression in Parthenogenic Maize Proembryos.

Angiosperm plants reproduce both sexually and asexually (by apomixis). In apomictic plants, the embryo and endosperm develop without fertilization. Modern maize seems to have a broken apomixis-triggering mechanism, which still works in and in -maize hybrids.

Golden Vaterite as a Mesoscopic Metamaterial for Biophotonic Applications.

Mesoscopic photonic systems with tailored optical responses have great potential to open new frontiers in implantable biomedical devices. However, biocompatibility is typically a problem, as engineering of optical properties often calls for using toxic compounds and chemicals, unsuitable for in vivo applications. Here, a unique approach to biofriendly delivery of optical resonances is demonstrated.

Mechanisms of Sound-Induced Opening of the Blood-Brain Barrier.

The blood-brain barrier (BBB) poses a significant challenge for drug delivery to the brain. The limitations of our knowledge about the nature of BBB explain the slow progress in the therapy of brain diseases and absence of methods for drug delivery to the brain in clinical practice. Here, we show that the BBB opens for high-molecular-weight compounds after exposure to loud sound (100 dB 370 Hz) in rats.

Transcranial Photobiomodulation of Clearance of Beta-Amyloid from the Mouse Brain: Effects on the Meningeal Lymphatic Drainage and Blood Oxygen Saturation of the Brain.

Here, we demonstrate the therapeutic effects of transcranial photobiomodulation (tPBM, 1267 nm, 32 J/cm, a 9-day course) in mice with the injected model of Alzheimer's disease (AD) associated with accumulation of beta-amyloid (Aβ) in the brain resulting in neurocognitive deficit vs. the control group (CG) (the neurological severity score (NNS), AD 3.67 ± 0.

Structure, = 2 Crystal Packing Features of 3-(2-Chlorobenzylidene)-5-(-tolyl)furan-2(3)-one.

3-(2-Chlorobenzylidene)-5-(-tolyl)furan-2(3)-one (), CHClO, crystallizes with = 8 and = 2, and the structure at 100 K has orthorhombic (2) symmetry. Each kind of molecule takes part in π-π stacking interactions to form infinite chains parallel to the axis. We believe that the existence of two forms can be explained by the probable rotation around a single C-C bond.

Correction: A novel concept of two-component dielectric function for gold nanostars: theoretical modelling and experimental verification.

Correction for 'A novel concept of two-component dielectric function for gold nanostars: theoretical modelling and experimental verification' by Nikolai G. Khlebtsov et al., Nanoscale, 2020, 12, 19963-19981, DOI: 10.

Acoustical Slot Mode Sensor for the Rapid Coronaviruses Detection.

A method for the rapid detection of coronaviruses is presented on the example of the transmissible gastroenteritis virus (TGEV) directly in aqueous solutions with different conductivity. An acoustic sensor based on a slot wave in an acoustic delay line was used for the research. The addition of anti-TGEV antibodies (Abs) diluted in an aqueous solution led to a change in the depth and frequency of resonant peaks on the frequency dependence of the insertion loss of the sensor.

Fourier Transform Infrared (FTIR) Spectroscopic Analyses of Microbiological Samples and Biogenic Selenium Nanoparticles of Microbial Origin: Sample Preparation Effects.

To demonstrate the importance of sample preparation used in Fourier transform infrared (FTIR) spectroscopy of microbiological materials, bacterial biomass samples with and without grinding and after different drying periods (1.5-23 h at 45 °C), as well as biogenic selenium nanoparticles (SeNPs; without washing and after one to three washing steps) were comparatively studied by transmission FTIR spectroscopy. For preparing bacterial biomass samples, Sp7 and Sp245 (earlier known as Sp245) were used.

The Collection of Rhizosphere Microorganisms: its importance for the study of associative plant-bacterium interactions.

Microbial culture collections are very important components of biological science. They provide researchers with material for studies and preserve biological resources. One such collection is the Collection of Rhizosphere Microorganisms, kept at the Institute of Biochemistry and Physiology of Plants and Microorganisms of the Russian Academy of Sciences, Saratov (IBPPM).

Poly-3-hydroxybutyrate synthesis by different Azospirillum brasilense strains under varying nitrogen deficiency: A comparative in-situ FTIR spectroscopic analysis.

Monitoring of poly-3-hydroxybutyrate accumulation and changes in its relative contents in biomass of the plant-growth-promoting bacteria Azospirillum brasilense (strains Sp7, Cd and Sp245) was performed during aerobic cultivation for 1 to 8 days at various initial concentrations of bound nitrogen (0.1 to 0.5 g∙L NHCl) in the culture medium using in-situ transmission FTIR spectroscopy.

Bacteria-based electro-optical platform for ampicillin detection in aquatic solutions.

We have shown for the first time that it is possible to use a bacteria-based sensory system consisting of the bacterium Pseudomonas putida TSh-18 and an electro-optical sensor to detect ampicillin in the concentration range 0.5-600 μg/mL. Changes in the anisotropy of cell polarizability were detected at 900 and 2100 kHz; these represented the state of the cytoplasm and of the cell membrane, respectively.

Air-Filled Bubbles Stabilized by Gold Nanoparticle/Photodynamic Dye Hybrid Structures for Theranostics.

Microbubbles have already reached clinical practice as ultrasound contrast agents for angiography. However, modification of the bubbles' shell is needed to produce probes for ultrasound and multimodal (fluorescence/photoacoustic) imaging methods in combination with theranostics (diagnostics and therapeutics). In the present work, hybrid structures based on microbubbles with an air core and a shell composed of bovine serum albumin, albumin-coated gold nanoparticles, and clinically available photodynamic dyes (zinc phthalocyanine, indocyanine green) were shown to achieve multimodal imaging for potential applications in photodynamic therapy.

Photostability of Contrast Agents for Photoacoustics: The Case of Gold Nanorods.

Plasmonic particles as gold nanorods have emerged as powerful contrast agents for critical applications as the photoacoustic imaging and photothermal ablation of cancer. However, their unique efficiency of photothermal conversion may turn into a practical disadvantage, and expose them to the risk of overheating and irreversible photodamage. Here, we outline the main ideas behind the technology of photoacoustic imaging and the use of relevant contrast agents, with a main focus on gold nanorods.

Synthesis of Silymarin-Gold Nanoparticle Conjugate and Analysis of its Liver-Protecting Activity.

Background: The liver disease problem prompts investigators to search for new methods of liver treatment.

Introduction: Silymarin (Sil) protects the liver by reducing the concentration of free radicals and the extent of damage to the cell membranes. A particularly interesting method to increase the bioavailability of Sil is to use synthesized gold nanoparticles (AuNPs) as reagents.

Phenomenon of music-induced opening of the blood-brain barrier in healthy mice.

Music plays a more important role in our life than just being an entertainment. For example, it can be used as an anti-anxiety therapy of human and animals. However, the unsafe listening of loud music triggers hearing loss in millions of young people and professional musicians (rock, jazz and symphony orchestra) owing to exposure to damaging sound levels using personal audio devices or at noisy entertainment venues including nightclubs, discotheques, bars and concerts.

Rye Snow Mold-Associated Strains Inhabiting a Common Area: Variability in Genetics, Morphotype, Extracellular Enzymatic Activities, and Virulence.

Snow mold is a severe plant disease caused by psychrophilic or psychrotolerant fungi, of which species are the most harmful. A clear understanding of biology has many gaps; the pathocomplex and its dynamic are poorly characterized, virulence factors are unknown, genome sequences are not available, and the criteria of plant snow mold resistance are not elucidated. Our study aimed to identify comprehensive characteristics of a local community of snow mold-causing species colonizing a particular crop culture.

Surface-Enhanced Raman Scattering-Based Lateral-Flow Immunoassay.

Lateral flow immunoassays (LFIAs) have been developed and used in a wide range of applications, in point-of-care disease diagnoses, environmental safety, and food control. However, in its classical version, it has low sensitivity and can only perform semiquantitative detection, based on colorimetric signals. Over the past decade, surface-enhanced Raman scattering (SERS) tags have been developed in order to decrease the detection limit and enable the quantitative analysis of analytes.

Immune Response of Mice Against Babesia canis Antigens is Enhanced When Antigen is Coupled to Gold Nanoparticles.

Purpose: The aim of this study was to isolate Babesia canis soluble antigens and to investigate the effect of their conjugates with gold nanoparticles on the immunogenicity in laboratory animals.

Methods: A procedure was developed for isolating and purifying B. canis antigens.

A novel concept of two-component dielectric function for gold nanostars: theoretical modelling and experimental verification.

Rational design of AuNST morphology requires adequate computational models. The bulk dielectric function is not applicable to sharp nanostar spikes. We suggest a two-component dielectric function in which the nanostar core is treated as a bulk material, whereas the size-corrected dielectric function of the spikes is treated by a modified Coronado-Schatz model.

Developments in the study and applications of bacterial transformations of selenium species.

Microbial bio-transformations of the essential trace element selenium are now recognized to occur among a wide variety of microorganisms. These transformations are used to convert this element into its assimilated form of selenocysteine, which is at the active center of a number of key enzymes, and to produce selenium nanoparticles, quantum dots, metal selenides, and methylated selenium species that are indispensable for biotechnological and bioremediation applications. The focus of this review is to present the state-of-the-art of all aspects of the investigations into the bacterial transformations of selenium species, and to consider the characterization and biotechnological uses of these transformations and their products.