Targeting SARS-CoV-2 RBD Interface: a Supervised Computational Data-Driven Approach to Identify Potential Modulators

Coronavirus disease 2019 (COVID-19) has spread out as a pandemic threat affecting over 2 million people. The infectious process initiates via binding of SARS-CoV-2 Spike (S) glycoprotein to host angiotensin-converting enzyme 2 (ACE2). The interaction is mediated by the receptor-binding domain (RBD) of S glycoprotein, promoting host receptor recognition and binding to ACE2 peptidase domain (PD), thus representing a promising target for therapeutic intervention. Herein, we present a computational study aimed at identifying small molecules potentially able to target RBD. Although targeting PPI remains a challenge in drug discovery, our investigation highlights that interaction between SARS-CoV-2 RBD and ACE2 PD might be prone to small molecule modulation, due to the hydrophilic nature of the bi-molecular recognition process and the presence of druggable hot spots. The fundamental objective is to identify, and provide to the international scientific community, hit molecules potentially suitable to enter the drug discovery process, preclinical validation and development.     

Nanoemulsions of Acai Oil: Physicochemical Characterization for the Topical Delivery of Antifungal Drugs

Nanoemulsion-based acai oil was obtained by the phase inversion method using two nonionic surfactants, Ceteareth-20 (Brij™ CS20) and polyoxyethylene-hydrogenated castor oil (Croduret™ 50), with the concentration of each surfactant varying from 7 to 10 %. The formulation with 10 % Brij CS20 presented the best values for droplet size, zeta potential, and polydispersity index (PDI). Ketoconazole was incorporated into this formulation, with an encapsulation efficiency of 98.31 % and equally good zeta potential, droplet size, and PDI, and spherical shape when observed by transmission electron microscopy. Overall, nanoemulsions of acai oil proved to be a good vehicle for imidazole antifungals such as ketoconazole.     

New approach for the prediction of azeotropy in binary systems

A new approach for the prediction of azeotrope formation between components in a mixture, that does not require vapor–liquid equilibrium calculations, is presented. The method employs neural networks to correlate azeotropic data for binary mixtures with a series of macroscopic and microscopic properties of the pure components, without explicit consideration of non-ideality of mixture. The model fails to make a clear prediction regarding azeotropy in only a relatively small number of situations in which structurally homologous molecules are known to exhibit quite distinct azeotropic behavior.     

Long-term cyclability of nanostructured LiFePO4

Amorphous LiFePO₄ was obtained by lithiation of FePO₄ synthesized by spontaneous precipitation from equimolar aqueous solutions of Fe(NH₄)₂(SO₄)₂·6H₂O and NH₄H₂PO₄, using hydrogen peroxide as oxidizing agent. Nano-crystalline LiFePO₄ was obtained by heating amorphous nano-sized LiFePO₄ for different periods of time. The materials were characterized by TG, DTA, X-ray powder diffraction, scanning electron microscopy (SEM) and BET. All materials showed very good electrochemical performance in terms of energy and power density. Upon cycling, a capacity fading affected the materials, thus reducing the electrochemical performance. Nevertheless, the fading decreased upon cycling and after the 200th cycle the cell was able to cycle for more than 500 cycles without further fading.     

Adsorption studies on copper,cadmium, and zinc ion removal from aqueous solution using magnetite/carbon nanocomposites

Magnetite/carbon nanocomposites were tested as adsorbents for removal of metal ions from aqueous solutions. The effect of adsorption parameters such as solutions pH (ranging between 2 and 9), the nature and the quantity of the sorbent (10, 20, 40, and 60 mg), initial concentration of metal ions (10, 30, 50, 100, and 150 mg/L), and temperature (25, 45, and 65°C) was evaluated. The removal efficiency of metal ions depends on solution pH and increases with increasing carbon content, the dose of magnetite/carbon nanocomposites, and the temperature and decrease with initial concentration of the metal ions. The adsorption kinetics was described by pseudo-second-order model, and the equilibrium experimental data were well fitted to the Sips isotherm, yielding a maximum adsorption capacity of 41.11, 76.67, and 48.45 mg/g for copper, cadmium, and zinc, respectively. The thermodynamic parameter Gibbs free energy was determined to be negative, which indicated that the adsorption process is spontaneous. The optimum conditions (1 g/L adsorbent, 25°C, and pH 6) were selected for removal of metal ions from real wastewaters, with good results indicating that investigated nanocomposites could be used for the application in real systems.     

Chemical stability of some poly(amide imide) type polymers

The stability of some heterocyclic poly(amide imide)s in acidic and alkaline medium was compared to the structurally related polyimide and poly(amide imide)s without other heterocyclic groups. All the polymers have high stability in acidic medium. The introduction of additional heterocycles such as 1,3,4-0xadiazole or phenylquinoxaline into the macromolecular chain of a poly(amide imide) increases substantially the resistance to alkaline medium. Polyamides containing imide rings only in the side chain are more stable to hydrolysis than related polyamide having imide units in the main chain.     

Nanocomposites of ultrahigh molar mass polyethylene and modified carbon nanotubes

In this work, the use of a laboratory twin-screw extruder was evaluated to process ultrahigh molar mass polyethylene and composites with carbon nanotubes (CNTs). Commercial polymer samples with lubricant (1%) and different percentages (0.01%, 0.05%, and 0.1%) of pure, oxidized, and chemically surface treated multi-walled carbon nanotubes (MWCNTs) were evaluated. The results showed that polymer melting and crystallization temperatures were not affected by CNTs, although an increase in the degree of crystallinity in all nanocomposites was observed along with a decrease in crystal size. Therefore, CNTs behaved as nucleating agents. All ultrahigh molar mass polyethylene (UHMWPE)/CNT samples showed increased initial degradation temperature, although this was not very great when introducing acetylated and stearic acid modified CNTs. Both oxidized CNTs and stearic acid CNTs did not markedly improve the composites' mechanical properties. Therefore, the nanocomposites containing pure CNTs and most of those with acetylated CNTs resulted in higher reinforcement for UHMWPE. The addition of the lubricant allowed the polymer matrix to be processed in the extruder, whereas the increase in CNT content in UHMWPE improved the stiffness of the material. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019 , 136, 47459     

Effect of hydrolyzed collagen on thermal,mechanical and biological properties of poly(lactic acid) bionanocomposites

Iranian Polymer Journal - Bionanocomposites based on poly(lactic acid) (PLA), plasticized with commercial tributyl o-acetyl citrate (ATBC) and containing hydrolyzed collagen (HC) up to...     

Monitoring of degradation of porous silicon photonic crystals using digital photography

We report the monitoring of porous silicon (pSi) degradation in aqueous solutions using a consumer-grade digital camera. To facilitate optical monitoring, the pSi samples were prepared as one-dimensional photonic crystals (rugate filters) by electrochemical etching of highly doped p-type Si wafers using a periodic etch waveform. Two pSi formulations, representing chemistries relevant for self-reporting drug delivery applications, were tested: freshly etched pSi (fpSi) and fpSi coated with the biodegradable polymer chitosan (pSi-ch). Accelerated degradation of the samples in an ethanol-containing pH 10 aqueous basic buffer was monitored in situ by digital imaging with a consumer-grade digital camera with simultaneous optical reflectance spectrophotometric point measurements. As the nanostructured porous silicon matrix dissolved, a hypsochromic shift in the wavelength of the rugate reflectance peak resulted in visible color changes from red to green. While the H coordinate in the hue, saturation, and value (HSV) color space calculated using the as-acquired photographs was a good monitor of degradation at short times (t < 100 min), it was not a useful monitor of sample degradation at longer times since it was influenced by reflections of the broad spectral output of the lamp as well as from the narrow rugate reflectance band. A monotonic relationship was observed between the wavelength of the rugate reflectance peak and an H parameter value calculated from the average red-green-blue (RGB) values of each image by first independently normalizing each channel (R, G, and B) using their maximum and minimum value over the time course of the degradation process. Spectrophotometric measurements and digital image analysis using this H parameter gave consistent relative stabilities of the samples as fpSi > pSi-ch.