Journal of Physical and Theoretical Chemistry
Volume:19 Issue: 1, Spring 2022

In this manuscript; Molecular dynamics simulation was tested on COVID -19 main protease (PDB: 6LU7) with the docking studies have been employed using autodock-vina-1.1.2-4 and autodock- mgltools-1.5.6 (flex) programs to evaluate the interactions. HIV-1 Protease is a prerequisite for viral replication. In this manuscript; Molecular dynamics simulation was tested on COVID -19 main protease (PDB: 6LU7) with the docking studies have been employed using autodock-vina-1.1.2-4 and autodock- mgltools-1.5.6 (flex) programs to evaluate the interactions. Regular and Flexible docking approaches were run. Molecular dynamics simulation was tested on COVID -19 main protease (PDB: 6LU7) with molecule 7. Drug-likeness descriptors of compounds such as logP (partition coefficient), H-Bond Acceptor (HBA), H-Bond Donor (HBD), number of Rotable Bond (nRB), and nHB calculated by DruLiTo. In the molecular docking study, the maximum binding affinity of -5.9 kcal/mol was obtained between each of COVID -19 main protease (PDB: 6LU7) enzyme systems and the geometric-optimized molecules, representing a strong interaction. The reference molecule PRD_002214 of Mpro forms four hydrogen bonds with Glu 166, Phe 140, Gln 189, His 163, and some hydrophobic bonds. In this study, molecules 7 (Amprenavir) and 15 were presented as the most stable ones that may be introduced for further investigations, including clinical experiments.

The charge carrier mobility is a key performance criteria for organic semiconductors. High-mobility values allow fast device operation as needed for low-cost electronics on large areas with performance meeting market demands. Mobility is conveniently extracted from thin film transistors (TFT) characteristics using the standard gradual channel approximation model. This approach evaluates the mobility of charges during their transport through the high-density accumulation layer at the semiconductor-dielectric interface. This value is therefore directly representative of transistor operation and is a relevant parameter for device integration into circuits. In this paper we have calculated the mobility of an organic semiconductor, one can use percolation theory,. The current flows through the bonds connecting the sites in the network. So far, much attention has been devoted to explain the temperature dependence of the mobility. The model gives a non-Arrhenius-type temperature dependence, which has also been supported by numerical simulations and analytical calculations.

This research focuses on gamma alumina nanoparticles using for the adsorption of the cationic methylene blue dye (MB) from aqueous solutions. Batch adsorption studies carried out to study various parameters included pH, gamma alumina nanoparticles dosage, temperature and contact time. The concentration of methylene blue dye was measured using a UV-vis Spectrophotometer at the wavelength of 620 nm. The optimum adsorption conditions were found to be pH=8, adsorbent dose=0.05 g, temperature=298 K and contact time=40 min. The experimental results of this work were compared with Langmuir, Friendlich and Tamkin's isotherm models. The obtained results from isotherm models showed that the surface adsorption of these dyes on the better adsorbent follows the Langmuir isotherm model. Analysis of thermodynamic data showed that the adsorption process of the studied dyes on the surface adsorbent is spontaneous (The negativ value of ΔG0) and exothermic (The negativ value of ΔH0).

Membrane technology is applied in several industries due to the advantages of being environmentally friendly and energy efficient. An in-depth examination on the impact of membrane Polyetheretherketone/Polyvinylalcohol (PEEK/PVA) composite modified with nanoparticle zinc oxide (ZnO) on particle size, mechanical, and morphological properties. Scanning electron microscopy (SEM) was applied for studying the dispersion of ZnO particles in PEEK/PVA composite. The characterization of the obtained hybrids was done using Fourier transform infrared spectroscopy (FT-IR), and X-ray diffraction (XRD) with an increase in the solubility of the gas molecules within the polymer matrix, an increase in the CO2 permeability is observed. The outcomes of the N2 permeability confirmed that the permeability of this agent undergo reduction with increasing pressure. Separation process at high pressures was proven since the selectivity of CO2/N2 boosted from 93.8 at 1 bar pressure to 43.6 at 8 bar pressure, with increasing feed pressure. The careful and detailed examination of the permeability and selectivity of CO2/N2 for membrane PEEK/PVA/ZnO nanoparticle modified with PEEK/PVA composite was performed. An increase in the CO2 permeability to the membrane PEEK/PVA from 19.6 to 87.7 upon modifying the surface area of the membrane PEEK/PVA/m-ZnO NPs (1.0 wt%, 2.0 wt% and 3.0 wt%), and increasing the percentage of this additive in the polymer matrix. Increase was due to the presence of cavities developed in the process of surface modification, and the increased of free volume and solubility of CO2/N2 inside the polymer membrane.

Procarbazine is an anticancer medicine with serious side effects in this respect the capability of fullerene C24 as a nanocarrier for this drug was scrutinized computationally. For this purpose, all of the studied structures were optimized geometrically, then IR and FMO calculations were performed on them in the temperature range of 278.15-308.15 K at 3˚ intervals. The obtained negative values of Gibbs free energy variations(ΔGad), adsorption enthalpy alterations (ΔHad), and great values of the thermodynamic equilibrium constant (Kth) prove that the interaction of the fullerene with procarbazine is exothermic, spontaneous, one-side, and experimentally feasible. The impact of temperature on the thermodynamic parameters of the reaction was also inspected and the results indicate that 278.15 K is the optimum temperature for the synthesis of all of the derived products from the interaction of procarbazine and the studied nanostructure. Some important structural parameters such as band gap, chemical hardness, chemical potential, electrophilicity, and maximum transferred charge capacity were also discussed in detail.

The lubrication is one of the most significant operations in the process of steel cord drawing which affects the final product quality. In this study, the effect of utilizing triple mixed additive (pH stabilizer, antifoam, and biocide) on the variety analytical parameters of lubrication medium such as pH, Fe and Cu concentrations, conductivity, fat content and bacteria contamination were investigated. The used lubricant was analyzed via different analytical methods in the presence and absence of triple-mixed additive over 30 days period. The results showed that the pH values of the additive-involved lubrication medium are changed in the lower ranges with more correlation than without additive medium. The Fe and Cu concentrations of the additive-contained lubricant are increased with a smaller slope over time. Consequently, the conductivity of the lubricant in the presence of triple-mixed additive is increased very gradually with low slope and high correlation which can be attributed to the synergistic effect of additive with lubricant ingredients in lubrication process. The fat content of additive-included lubrication medium is slightly higher than that of lubrication without additive. Moreover, the bacteria contamination in the presence of triple-mixed additive was very lower than the medium without any additive. The obtained results showed that the analytical characteristics of the lubrication medium were desirably affected by the triple-mixed additive.