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

In the current study, new derivatives were synthesized by reaction of N-hydroxyphthalimide with chloro acetyl chloride in the presence of Et3N as a base to form 1,3-dioxoisoindolin-2-yl 2-chloroacetate (B1), which in turn enters several reactions with different amines where it interacts with primary amines to give 1,3-dioxoisoindolin-2-yl acetate derivatives (B2-B4) in basic medium, in the same way it interacts with these amines but with adding KNCS to form thiourea derivatives (B5-B7). It also reacts with diamines to give bis(azanediyl) derivatives (compounds B8-B10). The prepared derivatives were diagnosed using infrared FTIR and 1HNMR,13CNMR for some derivatives. Compounds B4, B5 and B9 were measured as corrosion inhibitors the inhibitio

The increasing use of antiseptic compounds creates selective pressure cause emergence of antiseptic resistance among Staphylococcus aureus .Resistance mechanism of antiseptic is driven mainly by multi drug resistant (MDR) efflux protein.Sixty five isolates of S.aureuswere collected from different clinical sources and subjected to 11 antibiotics most of them are recognized by efflux systems as extruded substrates. Range of efflux activity was estimated using cartwheel method. Simultaneous discrimination of antiseptic coding genes (qacA/B, smr and norA)as well as nuc and mecA genes among multidrug resistantS.aureus(MRSA) isolates was preformed using multiplex PCR assay

This study analyses six political cartoons selected based on their relevance to current Iraqi political issues, specifically the period between 2005 and 2015, from American online newspapers (calgecartooms.com). The selection criteria included the cartoons' satirical elements, visual rhetoric, and their ability to engage with themes such as power dynamics, social issues, and public opinion. It sheds light on how these cartoons can function as mediators of meanings between the cartoonists and the readers. The data is examined using multimodal discourse analysis (MDA), which combines language study with the analysis of other visual elements, like colors, gestures, and images, to understand meaning (O’Halloran et al., 2011). The Visual Socia

A piezoelectric cantilever beam with a tip mass at its free end is a common energy harvester configuration. This article introduces a new principle of designing such a harvester that increases the generated power without changing the resonance frequency of the harvester: the attraction force between two permanent magnets is used to add stiffness to the system. This magnetic stiffening counters the effect of the tip mass on the efficient operation frequency. Five set-ups incorporating piezoelectric bimorph cantilevers of the same type in different mechanical configurations are compared theoretically and experimentally to investigate the feasibility of this principle: theoretical and experimental results show that magnetically stiffened harve

Oily carwash wastewater is a high organic and chemical wastewater. This paper targeted to investigate a treatment to decrease the water consumption and contaminants in car-washing stations. Electrocoagulation combined with ultrasonic energy (Sono-Electrocoagulation) was suggested so that the carwash wastewater is treated to be reused. The effect of both the voltage and time of treatment on the removal of COD, turbidity, conductivity, and total dissolved solids (TDS) were studied at constant initial pH 7 and electrode distance 2 cm. The results showed the best results of removal COD, turbidity, TDS, and reduce electrical conductivity is when the voltage was 30 V and a treatment time of 90 minutes.

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The weather of Iraq has longer summer season compared with other countries. The ambient temperature during this season reaches over 50 ^OC which makes the evaporative cooling system suitable for this climate. In present work, the two-stage evaporative cooling system is studied. The first stage is indirect evaporative cooling (IEC) represented by two heat exchangers with the groundwater flow rate (5 L/min). The second stage is direct evaporative cooling (DEC) which represents three pads with groundwater flow rates of (4.5 L/min). The experimental work was conducted in July, August, September, and October in Baghdad. Results showed that overall evaporative efficiency of the system (two coils with three pads each

The employment of cognitive radio (CR) is critical to the successful development of wireless communications. In this field, especially when using the multiple input multiple output (MIMO) antenna technology, energy consumption is critical. If the principal user (PU) is present, developers can utilize the energy detecting approach to tell. The researchers employed two distinct phases to conduct their research: the intense and accurate sensing stages. After the furious sensing step was completed, the PU user was identified as having a maximum or minimal energy channel. There are two situations in which the proposed algorithm's performance is tested: channels for fading AWGN and Rayleigh. When the proposed methods' simulation results a

A cantilevered piezoelectric beam with a tip mass at its free end is a common energy harvester configuration. This paper introduces a new principle of designing such a harvester which increases the generated voltage without changing the natural frequency of the harvester: The attraction force between two permanent magnets is used to add stiffness to the system. This magnetic stiffening counters the effect of the tip mass on the natural frequency. Three setups incorporating piezoelectric bimorph cantilevers of the same type in different mechanical configurations are compared theoretically and experimentally to investigate the feasibility of this principle. Theoretical and experimental results show that magnetically stiffe