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

An increasing number of emerging contaminants have been detected in surface waters, sediment, soil and ground water in different locations in the world, which is a new environmental challenges need an actual concern for international scientific and legislative communities. 

   The nonprescription and huge used pharmaceuticals ibuprofen and diclofenac sodium will be focused in this study. New adsorbent developed using cheap inorganic clay material (bentonite) and organic polymer polyureaformaldehyde (PUF), the combination of these two materials gave the surface more roughness with wide active site distribution. Batch adsorption experiment performed to each pharmaceutical individually to determine the optimum separat

Background: The apical seal is the single most important factor in determining the success of surgical endodontics, the aim of this study was to compare the sealing ability of Mineral Trioxide Aggregate in three different cavity designs. Materials and Methods: Thirty extracted human single-rooted teeth were divided into three groups of ten teeth per group, a retrograde cavity preparation was carried out using a low speed handpiece and round bur with parallel walls in the first group, ultrasonic retrotip and unit in the second group and a low speed handpiece with a carbide inverted cone bur with undercuts in the third group, all the cavities were filled with MTA. microleakage was measured by dye penetration technique using methylene blue. Re

This study aims to assess the water quality index (WQI) according to the Canadian Council of Ministers of the Environment's Water Quality Index method (CCME WQI). Four locations (measurement stations) are selected along the Tigris River, in Iraq.  Two of them are located in the north near Mosul City, (Mosul Dam and Mosul city), and the other two are located in the south near Al-Amarah city, (Ali Garbi and Al-Amarah). The water data collected is for the period 2011 to 2013, including eleven water quality parameters. These are magnesium (Mg⁺²), calcium (Ca²⁺), potassium (K⁺), sodium (Na⁺), sulfate (SO₄^2-), chloride (Cl^-), nitrate (NO₃<

In this work, the possibility of utilizing osmosis phenomenon to produce energy as a type of the renewable energy using Thin Film Composite Ultra Low Pressure membrane TFC-ULP was studied. Where by forward osmosis water passes through the membrane toward the concentrated brine solution, this will lead to raise the head of the high brine solution. This developed static head may be used to produce energy. The aim of the present work is to study the static head developed and the flux on the high brine water solution side when using forward and reverse osmosis membranes for an initial concentration range from 35-300 g/l for each type of membrane used at room temperature and pressure conditions, and finally calculating the maximum possible po

The application of ultrafiltration (UF) and nanofiltration (NF) processes in the handling of raw produced water have been investigated in the present study. Experiments of both ultrafiltration and nanofiltration processes are performed in a laboratory unit, which is operated in a cross-flow pattern. Various types of hollow fiber membranes were utilized in this study such as poly vinyl chloride (PVC) UF membrane, two different polyether sulfone (PES) NF membranes, and poly phenyl sulfone PPSU NF membrane. It was found that the turbidity of the treated water is higher than 95 % by using UF and NF membranes. The chemical oxygen demand COD (160 mg/l) and Oil content (26.8 mg/l) were found after treatment according to the allowable limits set

Subsurface soil water retention (SWRT) is a recent technology for increasing the crop yield, water use efficiency and then the water productivity with less amount of applied water. The goal of this research was to evaluate the existing of SWRT with the influence of surface and subsurface trickle irrigation on economic water productivity of cucumber crop. Field study was carried out at the Hawr Rajab district of Baghdad governorate from October 1st, to December 31st, 2017. Three experimental treatments were used, treatment plot T1 using SWRT with subsurface trickle irrigation, plot T2 using SWRT with surface trickle irrigation, while plot T3 without using SWRT and using surface tickle irrigation system. The obtained results showed th