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

A series of Schiff base-bearing salicylaldehyde moiety compounds (1-4) had been designed, synthesized, subjected to insilico ADMET prediction, molecular docking, characterization by FT-IR, and CHNS analysis techniques, and finally to their Anti-inflammatory profile using cyclooxygenase fluorescence inhibitor screening assay methods along with standard drugs, celecoxib, and diclofenac. The ADMET studies were used to predict which compounds would be suitable for oral administration, as well as absorption sites, bioavailability, TPSA, and drug likeness. According to the results of ADME data, all of the produced chemicals can be absorbed through the GIT and have passed Lipinski’s rule of five. Through molecular docking with PyRx 0.8, these

A novel series of mixed-ligand complexes of the type, [ML 1 (L 2 ) 3 ]Cl x [M = Cr(III), Fe(III), Co(II),Ni(II), Cu(II), Cd(II) and Hg(II), n = 2, 3], was synthesized using Schiffbase (HL 1 ) as main ligand, nicotinamide (L 2 ) as secondary ligand, and the corresponding metal ions in 1:3:1 molar ratio. The main ligand, HL 1 was prepared by the interaction of ampicillin drug and 4-chlorobenzophenone. The synthesized mixed ligand complexes were characterized by elemental analysis, UV-Vis, FT-IR, 1 H-NMR, 13 C-NMR and TG/DTG studies. In the mixed-ligand complexes, the Schiffbase ligand, HL 1 showed coordination to the central metal ion in tridentate manner via azomethine nitrogen, β-lactam ring oxygen and deprotonated carboxylic oxy- gen atom

  Methylotrophs bacteria are ubiquitous, and they have the ability to consume single carbon (C1) which makes them biological conversion machines. It is the first study to find facultative methylotrophic bacteria in contaminated soils in Iraq. Conventional PCR was employed to amplify MxaF that encodes methanol dehydrogenase enzyme. DNA templates were extracted from bacteria isolated from five contaminated sites in Basra. The gene specific PCR detected Methylorubrum extorquens as the most dominant species in these environments. The ability of M. extorquens to degrade aliphatic hydrocarbons compound was tested at the laboratory. Within 7 days, gas chromatographic (GC) studies of remaining utilize

Pulsed liquid laser ablation is considered a green method for the synthesis of nanostructures because there are no byproducts formed after the ablation. In this paper, a fiber laser of wavelength 1.064 µm, peak power of 1 mJ, pulse duration of 120 ns, and repetition rate of 20 kHz, was used to produce carbon nanostructures including carbon nanospheres and carbon nanorods from the ablation of asphalt in ethanol at ablation speeds of (100, 75, 50, 10 mm/s).  The morphology, composition and optical properties of the synthesized samples were studied experimentally using FESEM, HRTEM, EDS, and UV-vis spectrophotometer. Results showed that the band gap energy decreased with decreasing the ablation speed (increasing the ablation time), the mi

This work was conducted to study the oxidation of phenol in aqueous solution using copper based catalyst with zinc as promoter and different carrier, i.e. γ-Alumina and silica. These catalysts were prepared by impregnation method.
The effect of catalyst composition, pH (5.6-9), phenol to catalyst concentration ratio (2-0.5), air feed rate (30-50) ml/s, stirring speed (400-800) rpm, and temperature (80-100) °C were examined in order to find the best conditions for phenol conversion.
The best operating conditions which lead to maximum phenol conversion (73.1%) are : 7.5 pH, 4/6 phenol to catalyst concentration, 40 ml/s air feed rate, 600 rpm stirring speed, and 100 °C reaction temperature. The reaction involved an induction period