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 work includes preparation of Az, Qz, and Tz derivatives from the reaction of Schiff base (Sb) derivative with anthranilic acid, chloroacetyl chloride, and sodium azide, as well as, the characterization via FT-IR, 1H-NMR, and 13CNMR. The anticorrosion inhibition of these compounds was studied and the measurements of carbon steel (CS) corrosion in sodium chloride solution 3.5% (blank) and inhibitor in solutions were calculated at a temperature range of 293-323 K by the technique of electrochemical polarization. In addition, some thermodynamic and kinetic activation parameters for inhibitor and blank solutions (Ea⋇, ΔH⋇, ΔS⋇, and ΔG⋇) were determined. The results showed high inhibition efficacy for all the prepared compounds,

In this work, effects of using different evaporative cooling pads (ECPs) on the energetic and exergetic efficiency of a direct evaporative air cooler (DEAC) have been theoretically and experimentally investigated. Three types of ECPs were used, i.e., honeycomb cellulose cooler pad (HCCP), shading-cloth cooler pad (SCCP), and aspen wood wool cooler pad (AWWCP). For SCCP and AWWCP, a 3-cm pad thickness was used, while for the HCCP, three different values of pad thickness were used, i.e., 3, 5, and 7 cm. Tests were carried out using air velocities of 8, 14, and 19 m/s, measured at the DEAC outlet. Engineering equation solver (EES) used for performing the required calculations of the various parameters affecting the thermal performance of the D

Stereolithography (SLA) has become an essential photocuring 3D printing process for producing parts of complex shapes from photosensitive resin exposed to UV light. The selection of the best printing parameters for good accuracy and surface quality can be further complicated by the geometric complexity of the models. This work introduces multiobjective optimization of SLA printing of 3D dental bridges based on simple CAD objects. The effect of the best combination of a low-cost resin 3D printer’s machine parameter settings, namely normal exposure time, bottom exposure time and bottom layers for less dimensional deviation and surface roughness, was studied. A multiobjective optimization method was utilized, combining the Taguchi me

After baking the flour, azodicarbonamide, an approved food additive, can be converted into carcinogenic semicarbazide hydrochloride (SEM) and biurea in flour products. Thus, determine SEM in commercial bread products is become mandatory and need to be performed. Therefore, two accurate, precision, simple and economics colorimetric methods have been developed for the visual detection and quantitative determination of SEM in commercial flour products. The 1st method is based on the formation of a blue-coloured product with λmax at 690 nm as a result of a reaction between the SEM and potassium ferrocyanide in an acidic medium (pH 6.0). In the 2nd method, a brownish-green colored product is formed due to the reaction between the SEM and phosph

  Acinetobacter baumannii (A. baumannii ) is considered a critical healthcare problem for patients in intensive care units due to its high ability to be multidrug-resistant to most commercially available antibiotics. The aim of this study is to develop a colorimetric assay to quantitatively detect the target DNA of A. baumannii based on unmodified gold nanoparticles (AuNPs) from different clinical samples (burns, surgical wounds, sputum, blood and urine). A total of thirty-six A. baumannii clinical isolates were collected from five Iraqi hospitals in Erbil and Mosul provinces within the period from September 2020 to January 2021. Bacterial isolation and biochemical identification of isolates