The pandemic SARS-CoV-2 is highly transmittable with its proliferation among nations. This study aims to design and exploring the efficacy of novel nirmatrelvir derivatives as SARS entry inhibitors by adapting a molecular modeling approach combined with theoretical design. The study focuses on the preparation of these derivatives and understanding their effectiveness, with a special focus on their binding affinity to the S protein, which is pivotal for the virus’s access to the host cell. Considering molecular docking aspects in the scope of a study on nirmatrelvir derivatives and S protein, dynamics simulations with 25 nanoseconds of their binding are explored. The study shows that these derivatives might work as effective antivirals against SARS-CoV-2 and that these findings should be followed by further preclinical and clinical trials to determine the safety, usefulness and feasibility of the compounds.
Wind energy is considered one of the most important sources of renewable energy in the world, because it contributes to reducing the negative effects on the environment. The most important types of wind turbines are horizontal and vertical axis wind turbines. This work presents the full details of design for vertical axis wind turbine (VAWT) and how to find the optimal values of necessary factors. Additionally, the results shed light on the efficiency and performance of the VAWT under different working conditions. It was taken into consideration the variety of surrounding environmental conditions (such as density and viscosity of fluid, number of elements of the blade, etc.) to simulate the working of vertical wind turbines under di
... Show MoreThis article will address autoclave design considerations and
manufacturing working with high pressure low temperature
supercritical drying technique to produce silica aerogel. The design
elects carbon dioxide as a supercritical fluid (31.7 oC and 72.3 bar).
Both temperature and pressure have independently controlling
facility through present design. The autoclave was light weight (4.5
kg) and factory-made from stainless steel. It contains a high pressure
window for monitoring both transfer carbon dioxide gas to liquid
carbon dioxide and watching supercritical drying via aerogel
preparation process. In this work aerogel samples were prepared and
the true apparent densities, total pore volume and pore size
The article describes a study on the role of vitamin C as a protective agent for the teeth, gum, and implants using quantum chemical calculations and polarization tests. The Density Functional Theory (DFT) at 6-311G (d, p) basis set is used to estimate the ability of vitamin C to inhibit the corrosion of the abovementioned parts. The experimental study was performed in a at human body media simulator (Hank’s balanced salt solution) at a temperature of 37°C. The compound was optimized for its ground state, physical properties, and corrosion parameters. Further, HOMO, LUMO, energy gap, dipole moment, and other parameters were used to predict the inhibitor’s efficiency. Gaussian 09, UCA-FUKUI, MGL tools, DSV, and LigPlus software was used
... Show MoreThe problem of housing in Iraq is a long-rooted and rooted problem, and it needs a great effort to find out its causes and thus give essential points that contribute to alleviating and addressing it, and it is worth noting that research into the housing problem and the housing sector in Iraq is not done in isolation from other sectors and studies. As well as the economic policies pursued and the social and political conditions. It is known that the Iraqi economy is a unilateral (rentier) economy, that is, it depends almost entirely on exporting oil and obtaining revenues, and that the economic decision and economic policies followed in Iraq are greatly affected by several factors, including the economic, social and political fact
... Show MoreIn this research, the dynamics process of charge transfer from the sensitized D35CPDT dye to tin(iv) oxide( ) or titanium dioxide ( ) semiconductors are carried out by using a quantum model for charge transfer. Different chemical solvents Pyridine, 2-Methoxyethanol. Ethanol, Acetonitrile, and Methanol have been used with both systems as polar media surrounded the systems. The rate for charge transfer from photo-excitation D35CPDTdye and injection into the conduction band of or semiconductors vary from a to for system and from a to for the system, depending on the charge transfer parameters strength coupling, free energy, potential of donor and acceptor in the system. The charge transfer rate in D35CPDT / the syst
... Show MoreEthnographic research is perhaps the most common applicable type of qualitative research method in psychology and medicine. In ethnography studies, the researcher immerses himself in the environment of participants to understand the cultures, challenges, motivations, and topics that arise between them by investigating the environment directly. This type of research method can last for a few days to a few years because it involves in-depth monitoring and data collection based on these foundations. For this reason, the findings of the current study stimuli the researchers in psychology and medicine to conduct studies by applying ethnographic research method to investigate the common cultural patterns language, thinking, beliefs, and behavior
... Show MoreIn this work, a vertical pulsating heat pipe heat exchanger (PHPHE) was designed for waste heat recovery, exchanging thermal energy between two air streams in a counterflow configuration. The heat exchanger consists of six rows, each row consists of one pulsating heat pipe (PHP), and each PHP has six turns. The working fluid used in the heat pipe was acetone with fill ratios of 50%, 60%, and 70%. The effect of evaporator inlet temperature at 40, 45, and 50°C and air velocity at 0.5, 0.7, and 0.9 m/s on the pulsating heat pipes consisting of three sections- evaporator, condenser, and adiabatic, whose dimensions were 25 x 25 x 10 cm, was studied. At the same time, the condenser temperature was maintained at 26°C. The system’s th
... Show MoreProtection study of the corrosion behavior of Copper surface was conducted with several concentrations of drug. Experimentally, voltammetric measurements were used to check the inhibition eciency (% IE) in saline solution of 3.5% NaCl. The results showed an increase in the inhibition eciency with increasing the concentration of the drug was 95.90%. Theoretical treatment of the drug in the gas phase was performed using the (hyperchem-8.07) program for molecular mechanics and semi-empirical computations. The (PM3) approach was used to determine the heat of formation (1H°f), binding energy (1Eb), and total energ
Protection study of the corrosion behavior of Copper surface was conducted with several concentrations of drug. Experimentally, voltammetric measurements were used to check the inhibition efficiency (% IE) in saline solution of 3.5% NaCl. The results showed an increase in the inhibition efficiency with increasing the concentration of the drug was 95.90%. Theoretical treatment of the drug in the gas phase was performed using the (hyperchem-8.07) program for molecular mechanics and semi-empirical computations. The (PM3) approach was used to determine the heat of formation (1H˚f), binding energy (1Eb), and total energy (ET