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 investigation aims to explore the potential of waterworks sludge (WS), low-cost byproduct of water treatment processes, as a sorbent for removing Congo Red (CR) dyes. This will be achieved by precipitating nano-sized (MgAl-LDH)-layered double hydroxide onto the surface of the sludge. The efficiency of utilizing MgAl-LDH to modify waterworks sludge (MWS) for use in permeable reactive barrier technology was confirmed through analysis with Fourier transform infrared and X-ray diffraction. The isotherm model was employed to elucidate the adsorption mechanisms involved in the process. Furthermore, the COMSOL model was utilized to establish a continuous testing model for the analysis of contaminant transport under diverse conditions. A st

In this paper , concrete micro-piles were used to improve the bearing capacity of the soil which is supporting the shallow foundation by using groups of (4; 6 and 9)bored short micro-piles which have, (D=0.125m and D=0.1m), and length to diameter ratio (L/D) equal to (6; 10 and 12) respectively. To calculate the bearing capacity of the micro-piles,(Tomlinson) and (Lamda) methods were used; also the soil properties were taken from Al-Muthana airport,(Al-Qyssi,2001) [1]. The results show that; increasing the number of piles and/ or the diameters and lengths; and the interaction between the bearing capacity of the shallow foundation with the bearing capacity of the pile group which leads to increasing the strength against the external loads

Laboratory model tests were performed to investigate the behavior of shallow and inclined skirted foundations placed on sandy soil with R.D%=30 and the extent of the impact of the positive and negative eccentric-inclined loading effect on them. To achieve the experimental tests, it was used a box of (600×600) mm cross-sectional and 600mm in height and a square footing of (50*50) mm and 10 mm in thickness attached to the skirt with Ds=0.5B and various an angle of (10°, 20°, 30°). The results showed that using skirts leads to a significant improvement in load-carrying capacity and decreased settlement. In addition, when the skirt angle increased, the ultimate load improved. Load-carrying capacity decreased with increasing eccentri

In this study, Zizphus spina-christi leaf powder was applied for the adsorption of methyl orange. The effect of different operating parameters on the Batch Process adsorption was investigated such as solution pH (2-12), effect of contact time (0-60 min.), initial dye concentration (2-20 mg/L), effect of adsorbent dosage (0-4.5 g) and effect of temperature (20-50ᵒC). The results show a maximum removal rate and adsorption capacity (%R= 23.146, q_e = 2.778 mg/g) at pH = 2 and equilibrium was reached at 40 min. The pseudo- second-order kinetics were found to be best fit for the removal process (R² = 0.997). Different isotherm models (Langmuir, Freundlich, Dubini-Radushkevich,Temkin)  were applied in this stud

In this study, manganese dioxide (MnO₂) nanoparticles (NPs) were synthesized via the hydrothermal method and utilized for the adsorption of Janus green dye (JG) from aqueous solutions. The effects of MnO₂ NPs on kinetics and diffusion were also analyzed. The synthesized NPs were characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD), energy-dispersive X-ray analysis (EDX), and Fourier-transform infrared spectroscopy (FT-IR), with XRD confirming the nanoparticle size of 6.23 nm. The adsorption kinetics were investigated using three models: pseudo-first-order (PFO), pseudo-second-order (PSO), and the intraparticle diffusion model. The PSO model provided the best fit (R² = 0.999), indicating that the adsorpti