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

Corrosion- induced damage in reinforced concrete structure such as bridges, parking garages, and buildings, and the related cost for maintaining them in a serviceable condition, is a source of major concern for the owners of these structures.
Fly ash produced from south Baghdad power plant with different concentrations (20, 25 and 30) % by weight from the cement ratio were used as a corrosion inhibitor as a weight ratio from the cement content.
The concrete batch ratio under study was (1:1.5:3) cement, sand and gravel respectively which is used in Iraq. All the raw materials used were locally manufactured.
Concrete slabs (250x250x70) mm dimensions were casted, using Poly-wood molds. Two steel bars were embedded in the central po

The purpose of my thesis is to synthesis two new bidentate ligands ‎which were used to prepare series of metal complexes by reacting the ‎ligands with (M+2 = Mn, Co, Ni, Cu, Cd and Hg) ‎ ‎ Succinyl chloride was used as starting material to synthesis two ‎bidentate ligands (L1) and (L2) by reaction it with 4-chloroaniline ‎‎(L1) and ‎ ‎ (4-aminoacetophenone) (L2) in dichloromethane as a solvent, that ‎are:‎ ‎(L1) = N1,N4-bis (4-chloro phenyl ) succinamide ‎(L2) =N1,N4-bis(4-acetylphenyl)succinamide ‎ The new ligands were characterize by using spectroscopic study ‎‎(Fourier-transform infrared spectroscopy (FT-IR), electronic spectra ( ‎UV-Vis) ,nuclear magnetic resonance(1H,13C-NMR), Mass spectra ‎

This study outlines the synthesis of substituted 1,2,4-triazole derivatives through the cyclization reaction of thiourea derivatives. The process begins with the reaction of different halides with KSCN to produce isothiocyanate derivatives. then followed by a reaction with isonicotinic acid hydrazide to yield thioureas (1-6), with a yield rate of (72-88%). Then, compounds (1-6) were treated with alkaline medium 4 N (NaOH) to produced 1,2,4-triazole derivatives (7-12) with a yield (51-69%).The structure of the prepared compounds was characterized using FTIR,1HNMR and 13CNMR spectroscopy. Some of the synthesized compounds were tested for antimicrobial activity when, compound 9 showed strong activity against gram positive bacteria (Sta

Char formation is subdivided into three lithological types according to the percentage of detrital quartz and calcite (micrite and sparite), through the petrographic study of 13 thin sections collected from a section at Wadi Al-Ratgha (west of Al-Qaim, Iraq Western Desert). The three rock units are: Limy sandstone, limestone and sandy limestone. Depending on the mean gain size of detrital quartz and degree of sorting and the type of matrix, Ghar Formation can be classified in to three types, i. e. off-shore sediments with low energy environment, near shore sediments with high energy environment and mixed sediments with transitional energy environment. This is due to local transgression and regression of sea level at late lower Miocene du

    Examining of 80 feces samples showed that 31 samples of the house and stray cats harbored either single or mixed infection with eight species of parasites and protozoa with a total infection rate 38.75 %.The results on parasite classes are: Toxocara cati (5%), Ancylostoma tubeforme (3.75%), Capillaria felis(3.75%), Isospora sp.(10%), Cryptosporidium parvum(3.75%), Cryptosporidium muris (6.25%), Toxoplasma gondi (3.75%), Giardia sp.(2.5%) infection from feces of cats that showed single, double and triple infections. Our findings revealed the risk for public health, thus preventive measures should be implemented.