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.

Investigation on absorption and release of mercaptopurine anticancer drug from modified polylactic acid as polymer carrier by molecular dynamic simulation.

The absorption and release of 6-mercaptopurine anticancer drug was investigated in biodegradable and biocompatible polymer of polylactic acid (PLA) using molecular dynamics simulation. For this purpose, the amount of mixing energy, radius of gyration, mean squared displacement and radial distribution function were computed and compared in concentrations of 5-36 wt% of 6-mercaptopurine drug. The simulation results show that increasing the concentration of the drug reduces mixing energy and PLA polymer carrier is able to carry 35.

Impact of copeptin on diagnosis, risk stratification, and intermediate-term prognosis of acute coronary syndromes.

Background: The aim of the current study was to evaluate the diagnostic and intermediate-term prognostic impact of C-terminal portion of provasopressin (copeptin) in combination with troponin I.

Methods: In this prospective single-center study we recruited a total of 230 unselected patients with suspected recent acute coronary syndrome (ACS) presenting consecutively at our chest pain unit. Troponin I and copeptin levels were determined at presentation and after 3-6 h.