Engineering the Fullerene-protein Interface by Computational Design: The Sum is More than its Parts

Of all the amino acids, the surface of \u3c0-electron conjugated carbon nanoparticles has the largest affinity for tryptophan, followed by tyrosine, phenylalanine, and histidine. In order to increase the binding of a protein to a fullerene, it should suffice to mutate a residue of the site that binds to the fullerene to tryptophan, Trp. Computational chemistry shows that this intuitive approach is fraught with danger. Mutation of a binding residue to Trp may even destabilize the binding because of the complicated balance between van der Waals, polar and non-polar solvation interactions

Physical Properties Of Powdered Roselle-Pineapple Juice - Effects Of Maltodextrin

A study was conducted using LabPlant SD-06 Spray Dryer to produce spray-dried rosellepineapple powder. Roselle calyces and pineapples were extracted under optimum condition. Three different maltodextrin DE 10 concentrations (3%, 5% and 10%) were added (w/w) as the encapsulating agent prior to spray drying. Inlet temperatures were varied at 140 oC, 160 oC and 180 oC respectively and the outlet temperature was set at 80 oC. The spray-dried roselle-pineapple powder were analysed for moisture content, dissolution, water activity and hygroscopicity. The results indicated that maldodextrin concentration and inlet temperature had significant effects on the percentage of yield. Extracts with 10% maltodextrin gave the highest percentage of yield and produced less sticky film at the wall of the dryer chamber. At 180 oC, juice with 10% of maltodextrin produced the finest powder. When inlet temperature and the percentage of maltodextrin increased, the moisture content, dissolution and water activity decreased and its hygroscopicity increased

C60bioconjugation with proteins: Towards a palette of carriers for all pH ranges

The high hydrophobicity of fullerenes and the resulting formation of aggregates in aqueous solutions hamper the possibility of their exploitation in many technological applications. Noncovalent bioconjugation of fullerenes with proteins is an emerging approach for their dispersion in aqueous media. Contrary to covalent functionalization, bioconjugation preserves the physicochemical properties of the carbon nanostructure. The unique photophysical and photochemical properties of fullerenes are then fully accessible for applications in nanomedicine, sensoristic, biocatalysis and materials science fields. However, proteins are not universal carriers. Their stability depends on the biological conditions for which they have evolved. Here we present two model systems based on pepsin and trypsin. These proteins have opposite net charge at physiological pH. They recognize and disperse C60in water. UV-Vis spectroscopy, zeta-potential and atomic force microscopy analysis demonstrates that the hybrids are well dispersed and stable in a wide range of pH's and ionic strengths. A previously validated modelling approach identifies the protein-binding pocket involved in the interaction with C60. Computational predictions, combined with experimental investigations, provide powerful tools to design tailor-made C60@proteins bioconjugates for specific applications

Two Approaches in Computer Simulation of the MFM-images

Two approaches to the interpretation of the data of magnetic force microscopy are considered. The first approach involves the reconstruction of the magnetization distribution in the researched samples on the base of an assumption about the magnetic state and the subsequent numerical magnetic force microscopy experiment. The second is related to an experimental data processing

Fullerenes against COVID-19: Repurposing C60 and C70 to Clog the Active Site of SARS-CoV-2 Protease

The persistency of COVID-19 in the world and the continuous rise of its variants demand new treatments to complement vaccines. Computational chemistry can assist in the identification of moieties able to lead to new drugs to fight the disease. Fullerenes and carbon nanomaterials can interact with proteins and are considered promising antiviral agents. Here, we propose the possibility to repurpose fullerenes to clog the active site of the SARS-CoV-2 protease, M-pro. Through the use of docking, molecular dynamics, and energy decomposition techniques, it is shown that C-60 has a substantial binding energy to the main protease of the SARS-CoV-2 virus, M-pro, higher than masitinib, a known inhibitor of the protein. Furthermore, we suggest the use of C-70 as an innovative scaffold for the inhibition of SARS-CoV-2 M-pro. At odds with masitinib, both C-60 and C-70 interact more strongly with SARS-CoV-2 M-pro when different protonation states of the catalytic dyad are considered. The binding of fullerenes to M-pro is due to shape complementarity, i.e., vdW interactions, and is aspecific. As such, it is not sensitive to mutations that can eliminate or invert the charges of the amino acids composing the binding pocket. Fullerenic cages should therefore be more effective against the SARS-CoV-2 virus than the available inhibitors such as masinitib, where the electrostatic term plays a crucial role in the binding

Deciphering the Reactive Pathways of Competitive Reactions inside Carbon Nanotubes

: Nanoscale control of chemical reactivity, manipulation of reaction pathways, and ultimately driving the outcome of chemical reactions are quickly becoming reality. A variety of tools are concurring to establish such capability. The confinement of guest molecules inside nanoreactors, such as the hollow nanostructures of carbon nanotubes (CNTs), is a straightforward and highly fascinating approach. It mechanically hinders some molecular movements but also decreases the free energy of translation of the system with respect to that of a macroscopic solution. Here, we examined, at the quantum mechanics/molecular mechanics (QM/MM) level, the effect of confinement inside CNTs on nucleophilic substitution (SN2) and elimination (syn-E2 and anti-E2) using as a model system the reaction between ethyl chloride and chloride. Our results show that the three reaction mechanisms are kinetically and thermodynamically affected by the CNT host. The size of the nanoreactor, i.e., the CNT diameter, represents the key factor to control the energy profiles of the reactions. A careful analysis of the interactions between the CNTs and the reactive system allowed us to identify the driving force of the catalytic process. The electrostatic term controls the reaction kinetics in the SN2 and syn/anti-E2 reactions. The van der Waals interactions play an important role in the stabilization of the product of the elimination process

Graphene Materials Strengthen Aqueous Polyurethane Adhesives

Carboxyl-functionalized graphene platelets (GP) and graphene oxide (GO) sheets were added to a commercial aqueous adhesive dispersion of thermoplastic polyurethane (TP) (Idrotex 200 from FacGB s.r.l.). For both additives, the weight percentage was of industrial interest, 0.01 and 10.1 wt %. The addition of GP/GO was carried out in a simple and scalable-up process that can be applied to other materials and additives. Mechanical, peel tests were applied on polyurethane strips (75 mm long, IS mm wide, and 1.5 mm thick) prepared cutting extruded sheets obtained using Estane 58091, a 70D aromatic polyester-based TP. The tests with 0.01 wt % of GP showed statistically significant higher forces at first failure and maximum forces with respect to the pristine adhesive. Sample characterization was carried out with scanning electron microscopy, infrared spectroscopy, X-ray diffraction, and thermal analysis. A mechanism is suggested for the improved performance of the low-dose GP adhesive

Structural determinants in the bulk heterojunction

A multiscale approach is used to characterize essential morphological features of the bulk heterojunction

Information Storage Using Supramolecular Surface Patterns

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