Efficacy of Biologically Active Food Supplements for People with Atherosclerotic Vascular Changes

The current paper deals with the development of a new biologically active food supplement (BAFS) aimed at treating atherosclerosis. Since atherosclerosis is considered to be a disease of aging, the composition of the supplement includes such essential minerals as magnesium and potassium, which are commonly used to prevent atherosclerosis, as well as vitamins C, E and the B-group vitamins in order to address the needs of the elderly. The authors outline the supplement-manufacturing technology and discuss the clinical trial undertaken by patients, aged about 60 years, with peripheral atherosclerosis. The research methodology focuses on studying the effectiveness of the developed supplement by assessing the influence of the active ingredients on treating metabolic disorders. To establish the efficacy of the supplement, blood tests, ultrasound and physical examinations were applied. The combination therapy resulted in improved metabolism and an overall better performance of the cardiovascular system; therefore, the BASF can be recommended as part of combination therapy to prevent and treat atherosclerotic and age-related changes in blood vessels.     

Synthesis of Cobalt Bis(Dicarbollide)—Curcumin Conjugates for Potential Use in Boron Neutron Capture Therapy

A series of novel cobalt bis(dicarbollide)—curcumin conjugates were synthesized. Two conjugates were obtained through the nucleophilic ring-opening reaction of the 1,4-dioxane and tetrahydropyran derivatives of cobalt bis(dicarbollide) with the OH group of curcumin, and using two equiv. of the oxonium derivatives, two other conjugates containing two cobalt bis(dicarbollide) units per molecule were obtained. In contrast to curcumin, the conjugates obtained were found to be non-cytotoxic against both tumor and normal cell lines. The analysis of the intracellular accumulation of the conjugates by flow cytometry showed that all cobalt bis(dicarbollide)—curcumin conjugates entered HCT116 colorectal carcinoma cells in a time-dependent manner. New non-cytotoxic conjugates contain a large amount of boron atoms in the biomolecule and can potentially be used for further biological research into boron neutron capture therapy (BNCT).     

Analysis of Plant–Plant Interactions Reveals the Presence of Potent Antileukemic Compounds

A method to identify anticancer compounds in plants was proposed based on the hypothesis that these compounds are primarily present in plants to provide them with an ecological advantage over neighboring plants and other competitors. According to this view, identifying plants that contain compounds that inhibit or interfere with the development of other plant species may facilitate the discovery of novel anticancer agents. The method was developed and tested using Magnolia grandiflora, Gynoxys verrucosa, Picradeniopsis oppositifolia, and Hedyosmum racemosum, which are plant species known to possess compounds with cytotoxic activities. Plant extracts were screened for growth inhibitory activity, and then a thin-layer chromatography bioautography assay was conducted. This located the major antileukemic compounds 1, 2, 4, and 5 in the extracts. Once the active compounds were located, they were extracted and purified, and their structures were determined. The growth inhibitory activity of the purified compounds showed a significant correlation with their antileukemic activity. The proposed approach is rapid, inexpensive, and can easily be implemented in areas of the world with high biodiversity but with less access to advanced facilities and biological assays.     

Novel Inhibitors of 2′-O-Methyltransferase of the SARS-CoV-2 Coronavirus

The COVID-19 pandemic is still affecting many people worldwide and causing a heavy burden to global health. To eliminate the disease, SARS-CoV-2, the virus responsible for the pandemic, can be targeted in several ways. One of them is to inhibit the 2′-O-methyltransferase (nsp16) enzyme that is crucial for effective translation of viral RNA and virus replication. For methylation of substrates, nsp16 utilizes S-adenosyl methionine (SAM). Binding of a small molecule in the protein site where SAM binds can disrupt the synthesis of viral proteins and, as a result, the replication of the virus. Here, we performed high-throughput docking into the SAM-binding site of nsp16 for almost 40 thousand structures, prepared for compounds from three libraries: Enamine Coronavirus Library, Enamine Nucleoside Mimetics Library, and Chemdiv Nucleoside Analogue Library. For the top scoring ligands, semi-empirical quantum-chemical calculations were performed, to better estimate protein–ligand binding enthalpy. Relying upon the calculated binding energies and predicted docking poses, we selected 21 compounds for experimental testing.     

Novel algorithm for phylogenetic analysis of proteins: application to analysis of the evolution of H5N1 influenza viruses

The highly pathogenic avian influenza virus (HPAIV) A subtype H5N1 is causing threat to human health over the years. Phylogenetic analysis is an important tool for analyzing the evolution of influenza. A novel phylogenetic algorithm based on a new protein distance measure derived from the informational spectrum method (ISM) has been presented. The new phylogenetic approach allows assessment of functional evolution of protein sequences. The new ISM-based phylogenetic approach has been found to overcome some drawbacks of other phylogenetic approaches, particularly concerning sensitivity to a single mutation, deletion and the position of the mutation. The ISM-based approach applied to hemagglutinin subunit 1 protein (HA1) of HPAIV A subtype H5N1 viruses in Egypt between 2006 and 2011, revealed clear clustering in two groups, with one growing group of H5N1 viruses after 2009 with increased number of human infections with H5N1. Four group-specific mutations are identified which are important for increased human tropism and the pandemic potential.     

Wavespeed analysis: Approximating Arrhenius kinetics with step-function kinetics

The accuracy of using step-function approximations to the Arrhenius exponential in computing the wavespeed in combustion wave propagation is investigated. Gaseous and gasless combustion, and first- and second-order reactions are included in the study. The theoretical analysis is based on Melnikov theory from dynamical systems. The error is shown to be small in most instances. The analytical results are supported with numerical simulations.     

Factorization in the model of unstable particles with continuous masses

We study processes with unstable particles in intermediate time-like states. It is shown that the amplitudes squared of such processes factor exactly in the framework of the model of unstable particles with continuous masses. Decay widths and cross sections can then be represented in a universal factorized form for an arbitrary set of interacting particles. This exact factorization is caused by specific structure of propagators in the model. We formulate the factorization method and perform a phenomenological analysis of the factorization effects. The factorization method considerably simplifies calculations while leading to compact and reasonable results.     

Sten Andersson is 80

There is a special collection of contribution in the August 2012 issue of Structural Chemistry honoring the Swedish crystallographer Sten Andersson. This Encomium emphasizes the exemplary characteristics of his oeuvre.     

Enumeration of polycarborane isomers: especially dicarboranes

Various sorts of isomer enumeration problems are addressed in the context of polycarboranes, with special illustrative focus on the case of dicarboranes, for which then various numerical results are given. A systematic and general Pólya-theoretic methodology is used to make the computations, including some new techniques being applicable to a wide range of nano-structures built from a framework of like local subunits.     

Reverse fragment based drug discovery approach via simple estimation of fragment contributions

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