In Silico Analysis of Honeybee Venom Protein Interaction with Wild Type and Mutant (A82V + P375S) Ebola Virus Spike Protein

Venom from different organisms was used in ancient times to treat a wide range of diseases, and to combat a variety of enveloped and non-enveloped viruses. The aim of this in silico research was to investigate the impact of honeybee venom proteins and peptides against Ebola virus. In the current in silico study, different online and offline tools were used. RaptorX (protein 3D modeling) and PatchDock (protein–protein docking) were used as online tools, while Chimera and LigPlot + v2.1 were used for visualizing protein–protein interactions. We screened nine venom proteins and peptides against the normal Ebola virus spike protein and found that melittin, MCD and phospholipase A2 showed a strong interaction. We then screened these peptides and proteins against mutated strains of Ebola virus and found that the enzyme phospholipase A2 showed a strong interaction. According to the findings, phospholipase A2 found in honeybee venom may be an effective source of antiviral therapy against the deadly Ebola virus. Although the antiviral potency of phospholipase A2 has been recorded previously, this is the first in silico analysis of honeybee phospholipase A2 against the Ebola viral spike protein and its more lethal mutant strain.

Relaxation of functionals with linear growth: Interactions of emerging measures and free discontinuities

For an integral functional defined on functions ( u , v ) ∈ W 1 , 1 × L 1 {(u,v)\in W^{1,1}\times L^{1}} featuring a prototypical strong interaction term between u and v, we calculate its relaxation in the space of functions with bounded variations and Radon measures. Interplay between measures and discontinuities brings various additional difficulties, and concentration effects in recovery sequences play a major role for the relaxed functional even if the limit measures are absolutely continuous with respect to the Lebesgue one.

Towards a Density-Based Description of Chemical Bonds and Noncovalent Interactions with Pauli Energy

Chemical bonds and noncovalent interactions are extraordinarily important concepts in chemistry and beyond. Using density-based quantities to describe them has a long history in the literature, yet none can satisfactorily describe the entire spectrum of interactions from strong chemical bonds to weak van der Waals forces. In this work, employing Pauli energy as the theoretical foundation, we fill in that knowledge gap. Our results show that the newly established density-based index can describe single and multiple covalent bonds, ionic bonds, metallic bonds, and different kinds of noncovalent interactions, all with unique and readily identifiable signature shapes. Two new descriptors, NBI (nonbonding and bonding identification) index and USI (ultra-strong interaction) index, have been introduced in this work. Together with NCI (noncovalent interaction) and SCI (strong covalent interaction) indexes already available in the literature, a density-based description of both chemical bonds and noncovalent interactions is accomplished.

Encapsulation of Atomically Dispersed Pt Clusters in Porous TiO2 for Semi-Hydrogenation of Phenylacetylene

The synthesis of atomically dispersed metal clusters with strong interaction with the support is attractive for the design of high-efficiency catalysts. Here, we report a multilayered catalyst (1.91%Pt@TiO2), in which...

In silico evidence of superantigenic features in ORF8 protein from COVID-19

Very early on COVID-19 pandemic outbreak, it was noted that the some of the virus-induced clinical conditions resembled features of toxaemia caused by the toxic shock syndrome toxin type 1, which is a soluble superantigen produced by Staphylococcus aureus. Among all SARS proteins, the ORF8 protein from SARS-2 virus is significantly different from other known SARS-like coronaviruses, and therefore could exhibit unique pathogenic properties. We assess if ORF8 protein bears super antigenic features using in silico tools. We show that ORF8 has properties of an extracellular soluble protein and shares a significant degree of amino acid sequence identity with toxic shock syndrome toxin. Besides, docking and binding affinity analyses between monomeric and homodimeric ORF-8 with Vβ 2.1 and TRBV11-2 reveal strong interaction and high binding affinity. ORF8-TRBV11-2 strong interaction can contribute to the observed clonal expansion of that chain during COVID-19-associated multisystem inflammatory syndrome. Taken together, the evidence presented here supports the hypothesis that ORF8 protein from SARS-2 bears super antigenic properties.

Alkali Can Accelerate The Cellulose Dissolution In Aqueous 1-Ethyl-3-Methylimidazole Acetate (EmimAc/10% Water)

Ionic liquids are potential and successful cellulose solvent but still suffer technical and economic issues in the cellulose commercialization. In this work, a relative low-viscosity aqueous 1-ethyl-3-methylimidazole acetate (EmimAc with 10% water) was used instead of EmimAc to dissolve cellulose; the results showed that adding NaOH to water can significantly accelerate cellulose dissolution and the cellulose solubility increased with the NaOH concentration in the EmimAc/10% water solution. NaOH can weaken the strong interaction between water and EmimAc because it can bond preferentially with water by hydrogen bonding and therefore release Ac - from Ac - -water cluster; which can enhance the reaction between Emim + and Ac - and therefore improve the cellulose dissolution. Unfortunately, the NaOH introduction inevitably cause a cellulose degradation via peeling reaction.

Integrative epigenomics in Sjögren´s syndrome reveals novel pathways and a strong interaction between the HLA, autoantibodies and the interferon signature

Primary Sjögren’s syndrome (SS) is a systemic autoimmune disease characterized by lymphocytic infiltration and damage of exocrine salivary and lacrimal glands. The etiology of SS is complex with environmental triggers and genetic factors involved. By conducting an integrated multi-omics study, we confirmed a vast coordinated hypomethylation and overexpression effects in IFN-related genes, what is known as the IFN signature. Stratified and conditional analyses suggest a strong interaction between SS-associated HLA genetic variation and the presence of Anti-Ro/SSA autoantibodies in driving the IFN epigenetic signature and determining SS. We report a novel epigenetic signature characterized by increased DNA methylation levels in a large number of genes enriched in pathways such as collagen metabolism and extracellular matrix organization. We identified potential new genetic variants associated with SS that might mediate their risk by altering DNA methylation or gene expression patterns, as well as disease-interacting genetic variants that exhibit regulatory function only in the SS population. Our study sheds new light on the interaction between genetics, autoantibody profiles, DNA methylation and gene expression in SS, and contributes to elucidate the genetic architecture of gene regulation in an autoimmune population.