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

Unused and expired pharmaceutical drugs are a novel type of organic corrosion inhibitor. They are less expensive, more effective, and less harmful than conventional organic corrosion inhibitors. This study investigated the effects of concentration, adsorption mechanism and thermodynamic parameters of enalapril malate (ENAP) as a corrosion inhibitor for carbon steel in a saline solution (3.5 % NaCl). The polarization method was used to determine the corrosion rate and inhibition efficiency. Field emission scanning electron microscopy (FE-SEM) and atomic force spectroscopy (AFM) were used to investigate the surface morphology and topography of carbon steel after immersion in both uninhibited and inhibited media for 24 h. Fourier transform inf

The research aims to clarify the role that psychological ownership, through its dimensions, plays in deterring the effects of toxic leadership, through its dimensions, in the Ministry of Industry and Minerals. The research started with a basic problem represented by the following question: "Using psychological ownership and its application in deterring the negative effects of toxic leadership." The research used the descriptive-analytical method. The sample was randomly selected from workers in some selected companies affiliated with the Ministry of Industry and Minerals in Baghdad, and the sample size reached 124 individuals. One of the most important results is that there is an effect of the psychological ownership variable, based on the

The adsorption ability of Iraqi initiated calcined granulated montmorillonite to adsorb of 4-(4-Nitrobenzeneazo) 3-Aminobenzoic Acid from aqueous solutions has been investigated through columnar method. The azo dye adsorption found to be dependent on adsorbent dosage, initial concentration and contact time. All columnar experiments were carried out at three different pH values (5.5, 7and 8) using buffer solutions at flow rate of (3 drops/ min.), at room temperature (25±2) °C. The experimental isotherm data were analyzed using Langmuir, Freundlich and Temkin equations. The monolayer adsorption capacity is 6.4066 mg Azo ligand per 1g calcined Montmorillonite. The experiments showed that highest removal rate 90.5 % for azo dye at pH 5.5.The

Foreign trade is very important in global economies because of its impact on the sustainability of economic growth by stimulating economic activity, creating jobs and expanding production . On the other side , this policy is a major obstacle to many developing countries and the reason is due to the nature of the economies of those countries because they rely mostly on one or a few economic resources, which makes them rely mostly on exports to that resource while they import most of the needs of their  local market Which makes them in a spiral of underdevelopment ,  dependence and economic exposure, which requires them to break that cycle and the launch of economic development Perhaps one of the most important means to a

The applications of herbal medicine have recently acquired growing interest in range of the prophylaxis and treatment of diseases. Olibanum has been used since ancient eras and several reports studied the pharmacological characteristics of boswellic acid, particularly their effect on the inflammatory response, analgesic properties, and anti-arthritic activity mostly in cell lines, but new approaches include animal models to assess these natural derivatives effects taking into consideration of being safer than synthetic preparations.  The impact of olibanum oil on several parameters was studied in rats during this study. These included white blood cell (WBC) count, lactate dehydrogenase (LDH), and C reactive protein (CRP), as well a

In spite of increasing clinical cases which caused by enteroviruses transferred by water and no documents about entericviruses in the Iraqi water standards. The use of coliphages as an indicator of enteroviruses and fecal pollution were suggested two procedures were applied . The first is Two-Step Enrichment Method and the second is Single Agar Layer Method. Both methods gives good results in Identification of coliphages through testing fifty different water samples (Tap water, Surface water and Bottled water) the study shows the presence of coliphages in fourteen samples.

In practical engineering problems, uncertainty exists not only in external excitations but also in structural parameters. This study investigates the influence of structural geometry, elastic modulus, mass density, and section dimension uncertainty on the stochastic earthquake response of portal frames subjected to random ground motions. The North-South component of the El Centro earthquake in 1940 in California is selected as the ground excitation. Using the power spectral density function, the two-dimensional finite element model of the portal frame’s base motion is modified to account for random ground motions. A probabilistic study of the portal frame structure using stochastic finite elements utilizing Monte Carlo simulation

The use of worn-out agricultural nozzles in pesticide application has a negative effect on the efficiency and cost of the application process. It also has an effect on environmental pollution due to an excessive amount of pesticide being applied when spraying with worn-out nozzles. In this paper, the resistance to wear of three different internal design hydraulic nozzles was ascertained. Changes in the flow rate and spray distribution as a result of this wear were also investigated. The wear test was done inside a closed system, and it was accelerated using an abrasive material to generate 100 h of wear. The tested nozzles were the Turbo TeeJet (TT)-twin chambered, Turbo Twinjet (TTj60)-dual outlet, and Drift Guard (DG)-pre-orifice.