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: The best material for dental implants is polyetherketoneketone (PEKK). However, this substance is neither osteoinductive nor osteoconductive, preventing direct bone apposition. Modifying the PEKK with bioactive elements like strontium hydroxyapatite is one method to overcome this (Sr-HA). Due to the technique's capacity to provide better control over the coating's properties, RF magnetron sputtering has been found to be a particularly useful technique for deposition.

Materials and methods : With specific sputtering conditions, the RF magnetron technique was employed to provide a homogeneous and thin coating on Polyetherketoneketone substrates.. the coatings were characterized by Contact angle, adhesion test, X-ray dif

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

Certain bacterial and viral infectious agents may play a role in the activation of inflammation in atherosclerosis lesions. Epidemiological studies indicate that infectious agents may predispose patients to atherosclerosis as Infections have been associated with an increased risk of this disease. Moreover, a positive antibody status has been detected against some infectious organisms associated with atherosclerotic rupture. Infectious agents found in human atheroma, which may directly cause or accelerate atherosclerosis , include many pathogens but the present study focused on Helicobacter pylori, hepatitis B virus surface antigen and C. In order to evaluate the possible association between H. pylori, HBV, and HCV infections and the risk of

       The present paper focuses on studying a rhetorical form often used in Spanish linguistic discourse .It also examines the study two sides (theoretical and practical), the concept of metaphor, the most important modern school that deals with this issue, the development of this technique and its relationship with other intellectual ideologies, and the role metaphor plays in interpreting the meaning of the linguistic discourse especially in conveying political message. The study allows the formulation and the creation of a conceptual picture for the purposes of metaphor in the linguistic discourse used in Spanish press. It investigates discursive models from the Spanish press,