Investigation of Cu metal nanoparticles with different morphologies to inhibit SARS-CoV-2 main protease and spike glycoprotein using Molecular Docking and Dynamics Simulation.

Nowadays, considering the spread of the coronavirus as a global threat, scientific research on this virus through simulation has been increasing. In this study, effect of Cu nanocluster on prevention and control of disease transmission was examined using molecular docking and molecular dynamics simulation studies on the SARS-CoV-2 main protease and spike glycoprotein. The cytotoxicity of different shapes of copper NPs and resonance changes of their surface plasmons on inactivation of the coronavirus was examined in order to control replication of coronavirus through copper NPs, active site of protease and spike glycoprotein. The simulations results showed that interactions of SARS-CoV-2 main protease and spike glycoprotein target and cylindrical and conical copper NPs ligands were more efficient than spherical copper NPs.

The effect of glucose on doxorubicin and human hemoglobin interaction: Characterization with spectroscopic techniques.

The application of doxorubicin (DOX), which is the most effective anticancer drug, is limited due to its cardiac toxicity. The study of DOX-hemoglobin (Hb) interaction has biochemical and toxicological importance. Understanding the Hb-DOX interaction in the presence of glucose (Glc), as the main blood sugar, can be advantageous for clinical implications. In this study, the structural changes imposed by DOX on Hb in the presence of various concentrations of Glc were investigated using different methods such as UV-Vis, fluorescence, and circular dichroism (CD) spectroscopy. The results obtained by the spectroscopic techniques revealed that the hyperchromic effect, which was observed after treating Hb with DOX, was relieved in the presence of Glc. Based on the results of fluorescence spectroscopy, some of the photons emitted from the tryptophan (Trp) residues were quenched due to DOX binding. Since the Trp residues were exposed, the intrinsic fluorescence of Hb increased but the residues might not have been competent for DOX binding anymore. The results of the CD technique demonstrated that the levels of the alpha-helix structure were significantly reduced when Hb was simultaneously treated with DOX and Glc. Thermal stability studies revealed that the melting temperature of Hb increased in the presence of Glc alone. However, the thermal stability of Hb decreased in the presence of Glc/DOX (combined). Since the concentration of Glc in diabetic patients is significantly higher than in healthy individuals, the toxic effects of DOX, due to its interaction with Hb, may be different in healthy and diabetic subjects.

Electrochemical determination of rutin by using NiFe2O4 nanoparticles-loaded reduced graphene oxide.

A binary transition metal oxide containing nickel and iron (NiFe2O4) and hybridization of this nanomaterial with reduced graphene oxide (rGO) are synthesized by the hydrothermal method. X-ray diffraction (XRD) and Raman spectroscopy confirm the successful synthesis of these materials. Also, scanning electron microscope (SEM) and transmission electron microscope (TEM) images illustrated the particle morphology with the particle size of 20 nm. The synthesized material is then examined as a sensor on the surface of the glassy carbon electrode to detect a very small amount of rutin. Some electrochemical tests such as cyclic voltammetry, differential pulse voltammetry (DPV), and impedance spectroscopy indicate the remarkable accuracy of this sensor and its operation in a relatively wide range of concentrations of rutin (100 nM-100 µM). The accuracy of the proposed electrochemical sensors is approximately 100 nM in 0.1 M PBS, (pH = 3) which is relatively impressive and can be reported. Also, the stability rate after 100 DPV was about 95 %, which is a considerable and relatively excellent value. Considering the very good results, it seems that the NiFe2O4-rGO can be considered as a new proposal in the development of accurate and inexpensive electrochemical sensors.