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 study proposes a pioneering Ethical Artificial Intelligence (EAI) framework for advancing sustainable development in Iraq by integrating eight multidimensional sustainability indicators—administrative, technological, economic, environmental, social, legal, security, and governance. Utilizing data from 60 completed development projects, the framework combines SPSS statistical analysis, the SMART-AI model, and Artificial Neural Networks (ANN) to identify key determinants of project success and failure. Results reveal a 37% project failure rate, with administrative and technological deficiencies emerging as the most influential predictors. The SMART-AI model achieved an accuracy of 91.3% using stratified k-fold cross-validation. A bilin

This study was carried out to measure the percentage of heavy metals pollution in the water of the Diyala river and to measure the percentage of contamination of these elements in the leafy vegetables grown on both sides of the Diyala river, which are irrigated by the contaminated river water (celery, radish, lepidium, green onions, beta vulgaris subsp, and malva). Laboratory analysis was achieved to measure the ratio of heavy element contamination (Pb, Fe, Ni, Cd, Zn and Cr) using flame atomic absorption spectrophotometer during the summer months of July and August for the year 2017. The study showed that the elements of zinc, chromium, nickel and cadmium were high concentrations and exceeded. The maximum concentration of these

The interaction in the city is reflected in the movement of people motivated by their activities and their economic and social goals, which include many variables subject to the planning process in the interpretation of this movement and the mapping of trends of transport intensity through the concept of transport function and its functional relationships with the uses of the earth in the sustainability and effectiveness of the movement of transport and Economic activity and population movement. Transport planners are concerned with the requirements of land use, which are linked to and included in the transport planning process as a factor for the future transport needs. There is a strong relationship between the transport system

The present work utilizes polyacrylic acid beads (PAA) to remove Alizarin yellow R (AYR)] and Alizarin Red S (ARS) from its solution. The isotherms of adsorption were investigated and the factors that impact them, such as temperature, ionic strength effect, shaking effect, and wet PAA. The isotherms of adsorption of (ARS) were found obeys the Freundlich equation. The isotherms of adsorption of (AYR) were found obeys the Langmuir equation. At various temperatures, the adsorption process on (PAA) was investigated. According to our data, there is a positive correlation between the (ARS and AYR) adsorption on the PAA and temperature (Endothermic process). The computation of the thermodynamic functions (ΔH, ΔG, and ΔS) is based on the foregoi