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

Background: Piezosurgery improved the split approach by making it safer, easier, and less prone to complications when treating extremely atrophic crests. Densah drills, with their unique design, expand the ridge by densifying bone in a reverse, non-cutting mode. Objective: To assess the effectiveness of sagittal piezosurgery, which involves cutting bone to the full implant depth and then expanding it using osseodensification drills. We use this technique to expand narrow alveolar bones and simultaneously place dental implants in the maxillary and mandibular arches. Methods: Fourteen patients received 31 dental implants. The maxillary arch received 19, and the mandible received 12 dental implants. This study will include patients who

The effects of using aqueous nanofluids containing covalently functionalized graphene nanoplatelets with triethanolamine (TEA-GNPs) as novel working fluids on the thermal performance of a flat-plate solar collector (FPSC) have been investigated. Water-based nanofluids with weight concentrations of 0.025%, 0.05%, 0.075%, and 0.1% of TEA-GNPs with specific surface areas of 300, 500, and 750 m2/g were prepared. An experimental setup was designed and built and a simulation program using MATLAB was developed. Experimental tests were performed using inlet fluid temperatures of 30, 40, and 50 °C; flow rates of 0.6, 1.0, and 1.4 kg/min; and heat flux intensities of 600, 800, and 1000 W/m2. The FPSC’s efficiency increased as the flow rate and hea

Abstract—The upper limb amputation exerts a significant burden on the amputee, limiting their ability to perform everyday activities, and degrading their quality of life. Amputee patients’ quality of life can be improved if they have natural control over their prosthetic hands. Among the biological signals, most commonly used to predict upper limb motor intentions, surface electromyography (sEMG), and axial acceleration sensor signals are essential components of shoulder-level upper limb prosthetic hand control systems. In this work, a pattern recognition system is proposed to create a plan for categorizing high-level upper limb prostheses in seven various types of shoulder girdle motions. Thus, combining seven feature groups, w

 5-Fluorouracil is one of the commonly used chemotherapy drugs in anticancer therapy; unfortunately treatment with 5-FU by solely has many drawbacks  low lipophilicity, low permeability, low molecular weight, and its relatively poor plasma protein binding; also a brief half-life therefore frequent administration is required to maintain the optimal therapeutic plasma level which in addition to its poor selectivity, drug resistance and limited penetration to cancer cells; leads to increased incidence of side-effects to healthy cells/tissues and low response rates. In order to minimize these drawbacks; 5-FU was chemically  conjugated with pyrrolidine dithiocarbamate (PDTC) in a mutual prodrug moiety (S-(9H-purin-6-yl) 3-(

The present work aimed to study the efficiency of nanofiltration (NF) and reverse osmosis (RO) process for treatment of heavy metals wastewater contains zinc. In this research, the salt of heavy metals were zinc chloride (ZnCl2) used as feed solution.Nanofiltration and reverse osmosis membranes are made from polyamide as spiral wound module. The parameters studied were: operating time (0 – 70 min), feed concentrations for zinc ions (10 – 300 mg/l), operating pressure (1 – 4 bar).The theoretical results showed, flux of water through membrane decline from 19 to 10.85 LMH with time. Flux decrease from 25.84 to 10.88 LMH with the increment of feed concentration. The raise of pressure, the flux increase for NF and RO membranes.The maximum

Adsorption is one of the most important technologies for the treatment of polluted water from dyes. Theaim of this study is to use a low-cost adsorbent for this purpose. A novel and economical adsorbent was used to remove methyl violet dye (MV) from aqueous solutions. This adsorbent was prepared from bean peel, which is an agricultural waste. Batch adsorption experiments were conducted to study the ability of the bean peel adsorbent (BPA) to remove the methyl violet (MV) dye. The effects of different variables, such as weight of the adsorbent, pH of the MV solution, initial concentration of MV, contact time and temperature, on the adsorption behaviour were studied. It was found experimentally that the time required to achieve equilibrium