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

This study included the determination of mercury level in twelve samples of skin whitening cream available in local market in Baghdad by atomic absorption spectrophotometer ,all the samples analyzed was contained a detectable amount of mercury. The lowest concentration of mercury in the sample C (Top Shirley) was 0.482 μg/g, and the higher concentration was 29.54 μg/g in the sample J (Norseen) .It was also noted that the samples H (whitening speckle removing day cream) and K (whitening speckle removing night cream) did not mention in the label significance the name of the country of origin and date of the validity of the product.

Were arranged this study on two sections, which included first section comparison between markets proposed through the use of transport models and the use of the program QSB for less costs , dependant the optimal solution  to chose the suggested market  to locate new market that achieve lower costs in the transport of goods from factories (ALRasheed ,ALAmeen , AlMaamun ) to points of sale, but the second part has included comparison of all methods of transport (The least cost method ,Vogels method , Results Approximations method , Total method) depending on the agenda of transport, which includes the market proposed selected from the first section and choose the way in which check the solution first best suited in terms

Many oil and gas processes, including oil recovery, oil transportation, and petroleum processing, are negatively impacted by the precipitation and deposition of asphaltene. Screening methods for determining the stability of asphaltenes in crude oil have been developed due to the high cost of remediating asphaltene deposition in crude oil production and processing. The colloidal instability index, the Asphaltene-resin ratio, the De Boer plot, and the modified colloidal instability index were used to predict the stability of asphaltene in crude oil in this study. The screening approaches were investigated in detail, as done for the experimental results obtained from them. The factors regulating the asphaltene precipitation are different fr

In this research a study of the effect of quality, sequential and directional layers for three types of fibers are:(Kevlar fibers-49 woven roving and E- glass fiber woven roving and random) on the fatigue property using epoxy as matrix. The test specimens were prepared by hand lay-up method the epoxy resin used as a matrix type (Quick mast 105) in prepared material composit . Sinusoidal wave which is formed of variable stress amplitudes at 15 Hz cycles was employed in the fatigue test ( 10 mm )and (15mm) value 0f deflection arrival to numbers of cycle failure limit, by rotary bending method by ( S-N) curves this curves has been determined ( life , limit and fa

This paper aims to study the rate of star formation (SFR) in luminous infrared galaxies at different wavelengths using distance measurement techniques (dl, dm) and to know which methods are the most accurate to determine the rate of star formation as we present through this research the results of the statistical analysis (descriptive statistics) for a sample of luminous infrared galaxies. The data used in this research were collected from the NASA Extragalactic Database (NED) and HYPERLEDA, then used to calculate the star formation rate and indicate the accuracy of the distance methods used (dl, dm). Two methods were tested on Hα, OII, FIR, radio continuum at 1.4 GHz, FUV, NUV, and total (FUV + FIR). The results showed that the dl

Thin-walled members are increasingly used in structural applications, especially in light structures like in constructions and aircraft structures because of their high strength-to-weight ratio. Perforations are often made on these structures for reducing weight and to facilitate the services and maintenance works like in aircraft wing ribs. This type of structures suffers from buckling phenomena due to its dimensions, and this suffering increases with the presence of holes in it. This study investigated experimentally and numerically the buckling behavior of aluminum alloy 6061-O thin-walled lipped channel beam with specific holes subjected to compression load. A nonlinear finite elements analysis was used to obtain the

Background: Differentiation between malignant and benign vertebral compression fracture is often problematic. This is precisely difficult in elderly who are predisposed to benign compression caused by osteoporosis .Establishing correct diagnosis is of great importance in determining the treatment andprognosis.A study was performed to determine which magnetic resonance imaging findings are useful in discrimination between metastatic and acute osteoporotic compression fractures of the spine. Recently MRI is being increasingly used for evaluation of these fractures.Objectives: The aim of this study is to establish the correct diagnosis of malignant and benign compression vertebral fracture by MRI to determine treatment and prognosis.Methods

This study includes the synthesis of new derivatives of 1, 2, 4- Triazole which are contain Schiff bases derived from 1, 4, 5, 6- tetrahydropyrimidine. The structures of these derivatives were characterized from their melting points, infrared spectroscopy and elemental analysis. These derivatives were tested for inhibition of E-coli and were all found to be active.