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 this paper, a compact genetic algorithm (CGA) is enhanced by integrating its selection strategy with a steepest descent algorithm (SDA) as a local search method to give I-CGA-SDA. This system is an attempt to avoid the large CPU time and computational complexity of the standard genetic algorithm. Here, CGA dramatically reduces the number of bits required to store the population and has a faster convergence. Consequently, this integrated system is used to optimize the maximum likelihood function lnL(φ1, θ1) of the mixed model. Simulation results based on MSE were compared with those obtained from the SDA and showed that the hybrid genetic algorithm (HGA) and I-CGA-SDA can give a good estimator of (φ1, θ1) for the ARMA(1,1) model. Anot

Background: Enforcement of sustainable and green chemistry protocols has seen colossal surge in recent times, the development of an effective, eco-friendly, simple and novel methodologies towards the synthesis of valuable synthetic scaffolds and drug intermediates. Recent advances in technology have now a more efficient means of heating reactions that made microwave energy. Efforts to synthesize novel heterocyclic molecules of biological importance are in continuation. Microwave irradiation is well known to promote the synthesis of a variety of organic and inorganic compounds. The aim of current study was to conceivea mild base mediated preparation of novel Schiff base of 2-Acetylpheno with trimethoprim drug (H2TPBD) and its complexes w

Objective(s): To evaluate students’ communication skills and their academic performance; to compare between the students relative to communication skills and their academic performance in the University of Baghdad and to identify the relationship between students’ communication skills, academic performance and their socio-demographic characteristics of age, gender, grade and socioeconomic status. Methodology: A descriptive design, using the evaluation approach, is carried through the present study to evaluate colleges’ students’ communication skills and their academic performance in the University of Baghdad for the period of January 7th 2019 to August 28th 2019. A non-probability, purposive sample, of (80) university students, i

   The cytotoxic effect of different concentrations of Crude extracts of  Solanum melongena  , Curcuma longa and  Daucus carota  on  mice mammary adenocarcinoma cell line was  studied . The concentrations  used were 62.5 125 , 250, 500 Microgram/militer for 24,48 and 72 hour . These exracts were prepared by  using alcoholic and  hot water methods . The preliminary chemical tests revealed acidic pH of all  extracts. The results showed  a clear  toxic effect of all extracts in a time and dose –dependent manner . The Curcuma longa  had the highest effect on adenocarcinoma 94.61% , followed by Solanum melonga( 93.20%)   and the lowest effect was by Da

Background: Chemotherapeutic medication treatment for cancer is typically used in conjunction with other techniques as part of a routine regimen. It is well established that the capacity of different chemotherapeutic drugs to induce apoptosis is correlated with their anticancer efficacy. Quinazolinone-based drugs have demonstrated excellent responses from several cancer cell types. These substances have a lot of potential for use as building blocks in the creation of apoptosis inducers. Objective: To assess the new quinazolinone derivatives (M1 and M2) that were recently synthesized for their potential to halt wound healing and to use the acridine orange/propidium iodide (AO/PI) double stain to assess their capacity to induce apopto

Background: A carefully planned clinical medical education is critical for the provision of supportive clinical educational environment. The latter will ensure effective teaching, active learning and good attitudes and performance at the bedside. The aim of this study was to evaluate clinical learning environment at AL-Diwaniyah Teaching Hospital. Materials and Methods: A descripitive cross-sectional study involved resident doctors from Internal Medicine and Surgery departments who had six months or more residency training in the respective departments. Data were collected using the Postgraduate Hospital Educational Environment Measure. Data where analyzed using the Statistical Package for Social Sciences version 21.0 and presented us

Abstract. Shatt Al-Arab River was the most important tide river in Iraq, it suffered from neglect and lack of maintenance in the past decades. The river embankment is constantly exposed to erosion processes due to several factors, one of the most important of these factors is the movement of water currents due to the tidal energy coming from the Arabian Gulf. In this study, one dimension unsteady-state model was implemented to study river flood capacity simulation by using HEC-RAS (5.0.7) software in Shatt Al Arab River and its tributaries. The data included flow rate, water level records were collected daily from 2018 to 2020 at different stations along the mentioned river and its feeders, additionally, the considered flood discharge data

     Since oil is the primary source of vanadium in the environment and crude oil has a correspondingly high percentage of vanadium. Vanadium is crucial as a sign of oil contamination. Twenty soil samples were taken from various locations surrounding the East Baghdad oil field in Iraq during February 2022 and then analyzed to determine the effects of industrialization along with urbanization-related pollutants. The soil samples were analyzed using spectrophotometry analysis. In soil samples taken from the research area, vanadium concentrations range from (0.26 to 1.2 ppm). The contamination (CF), geoaccumulation (Igeo) and Enrichment factors (EF) indicated that all the soil samples are uncontaminated.