Flexible molecular docking is a computational method of structure-based drug design to evaluate binding interactions between receptor and ligand and identify the ligand conformation within the receptor pocket. Currently, various molecular docking programs are extensively applied; therefore, realizing accuracy and performance of the various docking programs could have a significant value. In this comparative study, the performance and accuracy of three widely used non-commercial docking software (AutoDock Vina, 1-Click Docking, and UCSF DOCK) was evaluated through investigations of the predicted binding affinity and binding conformation of the same set of small molecules (HIV-1 protease inhibitors) and a protein target HIV-1 protease enzy

Autorías: Ghassan Adeeb Abdulhasan, Rasha Raed Hamid Hameed, Hussein Jabber Abood. Localización: Revista iberoamericana de psicología del ejercicio y el deporte. Nº. 6, 2022. Artículo de Revista en Dialnet.

Biodiesel production from microalgae depends on the biomass and lipid production. Both biomass and lipid accumulation is controlled by several factors. The effect of various culture media (BG11, BBM, and Urea), nutrients stress [nitrogen (N), phosphorous (P), magnesium (Mg) and carbonate (CO₃)] and gamma (γ) radiation on the growth and lipid accumulation of   Dictyochloropsis splendida were investigated. The highest biomass and lipid yield of D. splendida were achieved on BG11 medium. Cultivation of D. splendida in a medium containing 3000 mg L⁻¹ N, or 160 mg L⁻¹ P, or 113 mg L⁻¹ Mg, or 20 mg L^-1 CO_3, led to enhanced growth rate. While u

The study aims to identify the effect of training with weight added to different parts of the body in improving the biomechanical variables of the last step and upgrading the high jump for young people, the research was applied to one of the elite high jumpers for young people, and video imaging and kinetic analysis were conducted to extract the variables under study, and then the jumper underwent For the proposed exercises by 3 training units per week for a period of (8) weeks, in which emphasis was placed on improving the rotational forces (moments) of these parts, and then the post-tests were conducted, and the researcher concluded that the exercises applied and the added weights for all parts of the body (leg, thigh, trunk, and arms) le

The effect of solution heat treatment on the mechanical properties of Aluminum-Copper alloy. (2024-T3) by the rolling process is investigated. The solution heat treatment was implemented by heating the sheets to 480 C° and quenching them by water; then forming by rolling for many passes. And then natural aging is done for one month. Mechanical properties (tensile strength and hardness) are evaluated and the results are compared with the metal without treatment during the rolling process. ANSYS analysis is used to show the stresses distribution in the sheet during the rolling process.  It has been seen that good mechanical properties are evident in the alloy without heat treatment due to the strain hardening and also the mechanical

The ZnO nanoparticles were synthesized at various precursor concentrations i.e. 0.05, 0.1, and 0.5 M by biosynthesis method based on Pometia pinnata Leaf Extracts. Initial nanoparticle concentration influenced the optical bandgap, shape, and structure of nanoparticles. The photodegradation process was carried out under UV illumination. The efficiency of MB degradation was determined by measuring the decrease in MB concentration and by analyzing the optical absorption at 663 nm recorded by UV-Vis spectroscopy. Results showed that the biosynthesized ZnO nanoparticles exhibited efficient photodegradation of MB, with a maximum degradation rate of 80% after 90 minutes of exposure to UV-C light. The study highlights the potential of Pometia pi

This study used a continuous photo-Fenton-like method to remediate textile effluent containing azo dyes especially direct blue 15 dye (DB15). A Eucalyptus leaf extract was used to create iron/copper nanoparticles supported on bentonite for use as catalysts (E@B-Fe/Cu-NPs). Two fixed-bed configurations were studied and compared. The first one involved mixing granular bentonite with E@B-Fe/Cu-NPs (GB- E@B-Fe/Cu-NPs), and the other examined the mixing of E@B-Fe/Cu-NPs with glass beads (glass beads-E@B-Fe/Cu-NPs) and filled to the fixed-bed column. Scanning electron microscopy (SEM), zeta potential, and atomic forces spectroscopy (AFM) techniques were used to characterize the obtained particles (NPs). The effect of flow rate and DB15 concent

The research aimed to demonstrate the possibility of benefiting from the coordination between real estate and income tax as the independent variable on the tax outcome as the dependent variable as the dependent variable. Which were practiced within rented buildings, as information was obtained from real estate owners, and the annual controls for the year 2021 were relied upon in the process of calculating the tax amounts expected to be obtained. used in the tax inventory process lacks seriousness and continuous updating