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

Knowing the distribution of the mechanical rock properties and in-situ stresses for the field of interest is essential for many applications concerning reservoir geomechanics, including wellbore instability analysis, hydraulic fracturing, sand production, reservoir compaction, subsidence and water/gas injection throughout the filed life cycle. Determining the rock's mechanical properties is challenging because they cannot be directly measured at the borehole. The recovered carbonate core samples are limited and only provide discrete data for specific depths. This study focuses on creating a detailed 1D geomechanical model of the Mishrif reservoir in the Nasriyah oil field to identify the fault regime type for each unit in the format

Inundation floodingmap aimedto find outearly warningsto avoidenvironmental damageandhumanin terms of theheight ofthe wave ofwater, speed time arrival, effects of inundation sideanddepth of the water/ distanceand reduce the impact of the flood wave after obtaining the process of collapse of the dam in the lower part of the river to the dam area. The study has been using a numerical model one-dimensional depends on the development of equations (Saint-Venant) so that parts of the river, any river channel main banks of the right and left treated as separate parts, that’s the difference in the characteristics of the hydraulic and engineering, along the line of the flow will take into account in each section of the sections and flow in the riv

Horizontal wells have revolutionized hydrocarbon production by enhancing recovery efficiency and reducing environmental impact. This paper presents an enhanced Black Oil Model simulator, written in Visual Basic, for three-dimensional two-phase (oil and water) flow through porous media. Unlike most existing tools, this simulator is customized for horizontal well modeling and calibrated using extensive historical data from the South Rumaila Oilfield, Iraq. The simulator first achieves a strong match with historical pressure data (1954–2004) using vertical wells, with an average deviation of less than 5% from observed pressures, and is then applied to forecast the performance of hypothetical horizontal wells (2008–2011). The result

A variety of liquid crystals comprising heterocyclics 1,3,4-oxadiazol ring [III], aminooxazol [IV]a, and aminothiazol [IV]b were synthesized through a number of steps, beginning of the reaction of 3, 3'- dimethyl - [1, 1'-biphenyl] -4, 4'- diamin, ethyl monochloroacetate and sodium acetate to synthesize diacetate compound[I]. The diester reacted with hydrazine hydrate(N2H4-H2O) to give dihydrazide compound [II], then reacted with Pyruvic acid and phosphorous oxychloride to produce diketone compound [III]. The last compound was reacted with urea and thiourea to give aminooxazol and aminothiazol respectively. The synthesized compounds actually characterized and determined the structures by melting points, FT-IR and 1H-NMR spectroscopies. By u

In the present study, a novel ligand (L) made of 2-hydroxynaphthaldehyde and 3-hydrazone-1,3-dihydro-indole-2-one(3-[(3-hydroxynaphthalen-2-yl-ethylidene)-hydrazono]-1,3-dihydro-indol-2-one). The ligand was characterized by FTIR, UV-vis, mass, 1H-NMR, 13C-NMR, and CHN elemental analysis. New complexes of this ligand were created by treating methanol and a drop of DMF solution of the produced ligand with the hydrated metal salts of Mn(II), Co(II), Ni(II), Cu(II), and Zn(II) in a molar ratio of 2:1 (L:M). As a result, complexes have been emerged and identified FTIR, UV-vis, C.H.N., chloride-containing, molar conductance, magnetic susceptibility, and atomic absorption. The characterization result for each complex indicated complexes wi

The reaction of starting materials (L-asCl2):bis[O,O-2,3;O,O-5,6-(chloro(carboxylic) methylidene)]- -L-ascorbic acid] with glycine gives new product bis[O,O-2,3,O,O-5,6-(N,O-di carboxylic methylidene N-glycine)-L-ascorbic acid] (L-as-gly) which is isolated and characterized by, Mass spectrum UV-visible and Fourier transform infrared spectrophotometer (FT-IR) . The reaction of the (L-as-gly) with M+2; Co(II) Ni(II) Cu(II) and Zn(II) has been characterized by FT- IR , Uv-Visible , electrical conductivity, magnetic susceptibility methods and atomic absorption and molar ratio . The analysis showed that the ligand coordinate with metal ions through mono dentate carboxylic resulting in six-coordinated with Co(II) Ni(II) Cu(II) ions while with

In this study, new heterocyclic compounds were synthesized through the cyclization reactions of o-phenylenediamine (1) with various organic reagents. Benzodiazepine derivatives (2-4) were obtained by reaction of (1) with ethylacetoacetate, malonic acid and acetyl acetone.Treatment of compound (1) with chloroacetamide, chloroacetic acid, p-bromophenacyl bromide and oxalic acid dihydrate afforded quinoxaline derivatives (5-8), respectively. Reaction of compound (1) with benzoic acid, piperonal, cyclohexanone and carbon disulfide resulted in the formation of compounds (9-12), respectively. Finally, reaction of compound (12) with chloroacetic acid in the presence of potassium hydroxide produced compound (13).