Analysis of Kojic Acid Derivatives as Competitive Inhibitors of Tyrosinase: A Molecular Modeling Approach

Tyrosinases belong to the functional copper-containing proteins family, and their structure contains two copper atoms, in the active site, which are coordinated by three histidine residues. The biosynthesis of melanin in melanocytes has two stages depending on the actions of the natural substrates L-DOPA and L-tyrosine. The dysregulation of tyrosinase is involved in skin cancer initiation. In the present study, using molecular modeling tools, we analyzed the inhibition activity of tyrosinase activity using kojic acid (KA) derivatives designed from aromatic aldehydes and malononitrile. All derivatives showed conformational affinity to the enzyme active site, and a favorable distance to chelate the copper ion, which is essential for enzyme function. Molecular dynamics simulations revealed that the derivatives formed promising complexes, presenting stable conformations with deviations between 0.2 and 0.35 Å. In addition, the investigated KA derivatives showed favorable binding free energies. The most stable KA derivatives showed the following binding free energies: −17.65 kcal mol⁻¹ (D6), −18.07 kcal mol⁻¹ (D2), −18.13 (D5) kcal mol⁻¹, and −10.31 kcal mol⁻¹ (D4). Our results suggest that these derivatives could be potent competitive inhibitors of the natural substrates of L-DOPA (−12.84 kcal mol⁻¹) and L-tyrosine (−9.04 kcal mol⁻¹) in melanogenesis.     

Anion⋅⋅⋅Anion Interactions Involving σ-Holes of Perrhenate,Pertechnetate and Permanganate Anions

In this communication experimental and theoretical results are reported affording strong evidence that interactions between electron rich atoms and the metal of tetroxide anions of group 7 elements are a new case of attractive and σ-hole interactions. Single crystal X-ray analyses, molecular electrostatic potentials, quantum theory of atoms-in-molecules, and noncovalent interaction plot analyses show that in crystalline permanganate and perrhenate salts the metal in Mn/ReO₄⁻ anion can act as electron acceptors, the oxygen of another Mn/ReO₄⁻ anion can act as the donor and supramolecular anionic dimers or polymers are formed. The name matere bond (MaB) is proposed to categorize these noncovalent interactions and to differentiate them from the classical metal-ligand coordination bond.     

Aquantitative assessment of stochastic electrodynamics with spin (SEDS): Physical principles and novel applications

Stochastic electrodynamics (SED) without spin, denoted as pure SED, has been discussed and seriously considered in the literature for several decades because it accounts for important aspects of quantum mechanics (QM). SED is based on the introduction of the nonrenormalized, electromagnetic stochastic zero-point field (ZPF), but neglects the Lorentz force due to the radiation random magnetic field Br. In addition to that rather basic limitation, other drawbacks remain, as well: i) SED fails when there are nonlinear forces; ii) it is not possible to derive the Schrödinger equation in general; iii) it predicts broad spectra for rarefied gases instead of the observed narrow spectral lines; iv) it does not explain double-slit electron diffraction patterns. We show in this short review that all of those drawbacks, and mainly the first most basic one, can be overcome in principle by introducing spin into stochastic electrodynamics (SEDS). Moreover, this modification of the theory also explains four observed effects that are otherwise so far unexplainable by QED, i.e., 1) the physical origin of the ZPF, and its natural upper cutoff; 2) an anomaly in experimental studies of the neutrino rest mass; 3) the origin and quantitative treatment of 1/f noise; and 4) the high-energy tail (～ 10²¹ eV) of cosmic rays. We review the theoretical and experimental situation regarding these things and go on to propose a double-slit electron diffraction experiment that is aimed at discriminating between QM and SEDS. We show that, in the context of this experiment, for the case of an electron beam focused on just one of the slits, no interference pattern due to the other slit is predicted by QM, while this is not the case for SEDS. A second experiment that could discriminate between QED and SEDS regards a transversely large electron beam including both slits obtained in an insulating wall, where the ZPF is reduced but not vanished. The interference pattern according to SEDS should be somewhat modified with respect to QED’s.     

Novel electrospun luminescent nanofibers from cationic polyfluorene/cellulose acetate blend

This work reports production of nanofibers of cellulose acetate (CA) via electrospinning (ES) technology. Optimal operating conditions to produce nanofibers have been found to involve CA solutions at 20 wt% concentration, flow rate 1.0 mL h^?1, a distance between needle tip-collector target of 15 cm and an applied voltage at 20 kV. Under these experimental conditions, nanofibers were produced by ES a solution containing a low concentration of a luminescent fluorene-based cationic conjugated polyelectrolyte. Electronic and optical microscopies were used to characterize their morphology and the diameter of fibers (over 260 nm). Composite fibers with excellent luminescence properties have been obtained and studied in the solid state. Potential applications in a sensing device for nitrobenzene have been tested.     

An Alternative Approach to the Electric Charge Quantization with Non-global Potentials

We present an alternative approach to justify the electric charge quantization by means of non-global electromagnetic potentials. We adopt a non-global potential whose singularity does not goes over to infinity and can be entirely embedded into an arbitrarily small closed ball.