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

Schiff base derived from PVA and Erythroascorbic acid derivative (pentulosono-ɣ-lactone-2, 3-enedianisoate) was synthesized and characterized by Thin Layer Chromatography (TLC) and FTIR spectra, aldehyde was also characterized by (U.V-Vis), 1HNMR, 13CNMR and mass spectra. The inhibitory effect of prepared polymer on the activity of human serum Cholinesrerase has been studied in vitro. The polymer showed a remarkable activity at low concentration (4.5*10-3 – 4.5*10-8 M).

Abstract: Microfluidic devices present unique advantages for the development of efficient drug assay and screening. The microfluidic platforms might offer a more rapid and cost-effective alternative. Fluids are confined in devices that have a significant dimension on the micrometer scale. Due to this extreme confinement, the volumes used for drug assays are tiny (milliliters to femtoliters).

 In this research, a microfluidic chip consists of micro-channels carved on substrate materials built by using Acrylic (Polymethyl Methacrylate, PMMA) chip was designed using a Carbon Dioxide (CO₂) laser machine. The CO2 parameters have influence on the width, depth, roughness of the chip. In order to have regular

A mathematical model constructed to study the combined effects of the concentration and the thermodiffusion on the nanoparticles of a Jeffrey fluid with a magnetic field effect the process of containing waves in a three-dimensional rectangular porous medium canal. Using the HPM to solve the nonlinear and coupled partial differential equations. Numerical results were obtained for temperature distribution, nanoparticles concentration, velocity, pressure rise, pressure gradient, friction force and stream function. Through the graphs, it was found that the velocity of fluid rises with the increase of a mean rate of volume flow and a magnetic parameter, while the velocity goes down with the increasing a Darcy number and lateral walls. Also, t

Background: The roles of AI in the academic community continue to grow, especially in the enhancement of learning outcomes and the improvement of writing quality and efficiency. Objectives: To explore in depth the experience of senior pharmacy students in using artificial intelligence for academic purposes. Methods: This qualitative study included face-to-face individual interviews with senior pharmacy students from March to May 2023 using a pre-planned interview guide of open-ended questions. All interviews were audio-recorded. Thematic analysis was used to analyze the data. Results: The results were obtained from 15 in-depth face-to-face interviews with senior pharmacy students (5th and 4th years). Eight participants were male, and seven

Background: The roles of AI in the academic community continue to grow, especially in the enhancement of learning outcomes and the improvement of writing quality and efficiency. Objectives: To explore in depth the experience of senior pharmacy students in using artificial intelligence for academic purposes. Methods: This qualitative study included face-to-face individual interviews with senior pharmacy students from March to May 2023 using a pre-planned interview guide of open-ended questions. All interviews were audio-recorded. Thematic analysis was used to analyze the data. Results: The results were obtained from 15 in-depth face-to-face interviews with senior pharmacy students (5th and 4th years). Eight participants were male, an

Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo₂N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (

Background: Medication reconciliation can include medication reviewing and providing counseling and a list of all the medications during every transition of care. Objectives: to explore in-depth the perspectives of Iraqi physicians and pharmacists regarding the necessity of medication reconciliation at hospital discharge and identify the possible benefits and challenges that could face its implementation. Subjects and Methods: A qualitative study included semi-structured interviews with pharmacists and physicians working at a public teaching hospital in Iraq. The interviews were conducted face-to-face from February to March 2023. Thematic analysis was used to analyze the qualitative data generated from the interviews. Results: In th

In this research, the Williamson-Hall method and of size-strain plot method was employed to analyze X- ray lines for evaluating the crystallite size and lattice strain and of cadmium oxide nanoparticles. the crystallite size value is (15.2 nm) and (93.1 nm) and lattice strain (4.2 x10−4 ) and (21x10−4) respectively. Also, other methods have been employed to evaluate the crystallite size. The current methods are (Sherrer and modified Sherrer methods ) and their results are (14.8 nm) and (13.9nm) respectively. Each method of analysis has a different result because the alteration in the crystallite size and lattice strain calculated according to the Williamson-Hall and size-strain plot methods shows that the non-uniform strain in nan