Effects of Visible‐Light Irradiation of Protoporphyrin IX on the Self‐Assembly of Tubulin Heterodimers

The formation and the effects of laser irradiation of the complex formed by protoporphyrin IX (PPIX) and tubulin was investigated. We have used tubulin as a model protein to investigate whether docked photoactive ligands can affect the structure and function of polypeptides upon exposure to visible light. We observed that laser irradiation in the Soret band prompts bleaching of the PPIX, which is accompanied by a sharp decrease in the intensity and average fluorescence lifetime of the protein (dominated by the four tryptophan residues of the tubulin monomer). The kinetics indicate non‐trivial effects and suggest that the photosensitization of the PPIX bound to tubulin prompts structural alterations of the protein. These modifications were also observed through changes in the energy transfer between Trp residues and PPIX. The results suggest that laser irradiation produces localized partial unfolding of tubulin and that the changes prompt modification of the formation of microtubules in vitro. Measurements of singlet oxygen formation were inconclusive in determining whether the changes are prompted by reactive oxygen species or other excited state mechanisms.     

On topological filtrations of groups

The (weak) geometric simple connectivity and the quasi-simple filtration are topological notions of manifolds, which may be defined for discrete groups too. It turns out that they are equivalent for finitely presented groups, but the main problem is the absence of examples of groups which do not satisfy them. In this note we study some algebraic classes of groups with respect to these properties.     

First principles studies on boron sites in zeolites

A systematic computational investigation on protonated and nonprotonated boron-containing zeolites (boralites), performed by using different periodic density functional theory approximations, is presented. Both minimum energy structures and finite temperature behavior of model boron sodalites were analyzed. All of the adopted computational schemes agree in predicting an acid site composed of a silanol Si-OH group loosely linked to a planar BO(3) structure in the protonated system and a BO(4) tetrahedral site in the sodium-containing zeolite. Calculated structural and vibrational properties are in line with experimental data. Comparisons of the protonated boralite site with Al and Ga zeolitic acid sites are discussed as well. Results indicate that this class of mild acid catalysts is characterized by significant framework flexibility and pronounced thermal effects due to the loosely bound acid site.     

l-Arginine Improves Solubility and ANTI SARS-CoV-2 Mpro Activity of Rutin but Not the Antiviral Activity in Cells

The COVID-19 pandemic outbreak prompts an urgent need for efficient therapeutics, and repurposing of known drugs has been extensively used in an attempt to get to anti-SARS-CoV-2 agents in the shortest possible time. The glycoside rutin shows manifold pharmacological activities and, despite its use being limited by its poor solubility in water, it is the active principle of many pharmaceutical preparations. We herein report our in silico and experimental investigations of rutin as a SARS-CoV-2 Mpro inhibitor and of its water solubility improvement obtained by mixing it with l-arginine. Tests of the rutin/l-arginine mixture in a cellular model of SARS-CoV-2 infection highlighted that the mixture still suffers from unfavorable pharmacokinetic properties, but nonetheless, the results of this study suggest that rutin might be a good starting point for hit optimization.     

Low-temperature effective potential of the Ising model

We study the low-temperature effective potential of the Ising model. We evaluate the three-point and four-point zero-momentum renormalized coupling constants that parametrize the expansion of the effective potential near the coexistence curve. These results are obtained by a constrained analysis of the ε-expansion that uses accurate estimates for the two-dimensional Ising model.     

Enhancement of electrochemical properties of Ca<Subscript>3</Subscript>Co<Subscript>4</Subscript>O<Subscript>9</Subscript> as anode materials for lithium-ion batteries by transition metal doping

Misfit-layered calcium cobaltites (Ca₃Co₄O₉, Ca₃Co_3.9Fe_0.1O₉, and Ca₃Co_3.9Mn_0.1O₉), as anode materials for lithium-ion batteries, were synthesized by a simple hydro-decomposition method. All synthesized samples do not show any impurity phase. They exhibited plate-like particle with the particle size of 1–2 μm. The specific capacities of doped samples showed higher electrochemical performance compared to the undoped sample. After charge/discharge of 50 cycles, the specific capacities of Ca₃Co₄O₉, Ca₃Co_3.9Fe_0.1O₉, and Ca₃Co_3.9Mn_0.1O₉ were 343, 562, and 581 mAh g^?1, respectively. The doped samples showed an increase of over 60% compared to the undoped sample. The cyclic voltammetry profile of the doped samples showed the enhanced reactivity corresponding to their improved electrochemical performance. The capacity improvement of doped samples resulted from the metal oxide/Li conversion reactions, volume change, and high reactivity.     

Nanostructures and magnetic properties of cobalt ferrite (CoFe2O4) fabricated by electrospinning

This paper describes the fabrication of cobalt ferrite (CoFe₂O₄) nanostructures (in the form of nanofibers and nanoparticles) by the electrospinning method using a solution that contained poly(vinyl pyrrolidone) (PVP) and cheap Co and Fe nitrates as metal sources. The as-spun and calcined CoFe₂O₄/PVP composite samples were characterized by TG-DTA, X-ray diffraction, FT-IR, SEM and TEM, respectively. After calcination of the as-spun CoFe₂O₄/PVP composite nanofibers (fiber size of 320±48 nm in diameter) at 500, 600, and 800°C in air for 3 h with different heating rates of 5 or 20°C/min, either NiFe₂O₄ nanofibers of ∼10−200 nm in diameter or nanoparticles with particle sizes of ∼50−400 nm having a well-developed spinel structure were successfully obtained. The crystal structure and morphology of the nanofibers were influenced by the calcination temperature and heating rate. A faster heating rate allowed for a rapid removal of the PVP matrix and resulted in a complete change from fibrous structure to particle in the calcined CoFe₂O₄/PVP composite nanofibers. Room temperature magnetization results showed a ferromagnetic behavior of the calcined CoFe₂O₄/PVP composite nanofibers, having their hysteresis loops in the field range of ± 4500 and 3000 Oe for the samples calcined respectively with heating rates of 5 and 20°C/min. The values of the specific magnetization (M _s) at 10 kOe, remnant magnetization (M _r), M _r/M _s ratio, and coercive forces (H _c) are obtained from hysteresis loops. It was found that the values of M _s, M _r, M _r/M _s, and H _c depended strongly on morphology of the CoFe₂O₄ nanostructures.     

Evolution of dust shells in Tolman–Bondi space–time according to the Weierstrass approach

The Einstein evolution of a dust shell universe with spatial spherical symmetry is analyzed. The implicit and parametric solutions of Tolman–Bondi equations are proposed in order to show its agreement with the rectilinear solutions of Kepler’s problem. Finally, a complete systematization of Tolman–Bondi models is obtained through the classical Weierstrass approach.