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

Copper (Cu) is an essential trace element for the efficient functioning of living organisms. Cu can enter the body in different ways, and when it surpasses the range of biological tolerance, it can have negative consequences. The use of different nanoparticles, especially metal oxide nanoparticles, is increasingly being expanded in the fields of industry and biomedical materials. However, the impact of these nanoparticles on human health is still not completely elucidated. This comparative study was conducted to evaluate the impacts of copper oxide nanoparticles (CuO NPs) and copper sulphate (CuSO4 0.5 (H2O)) on infertility and reproductive function in male albino mice BALB/c. Body weight, the weight of male reproductive organs, mal

This work includes preparation of Az, Qz, and Tz derivatives from the reaction of Schiff base (Sb) derivative with anthranilic acid, chloroacetyl chloride, and sodium azide, as well as, the characterization via FT-IR, 1H-NMR, and 13CNMR. The anticorrosion inhibition of these compounds was studied and the measurements of carbon steel (CS) corrosion in sodium chloride solution 3.5% (blank) and inhibitor in solutions were calculated at a temperature range of 293-323 K by the technique of electrochemical polarization. In addition, some thermodynamic and kinetic activation parameters for inhibitor and blank solutions (Ea⋇, ΔH⋇, ΔS⋇, and ΔG⋇) were determined. The results showed high inhibition efficacy for all the prepared compounds,

Little is known about hesitancy to receive the COVID‐19 vaccines. The objectives of this study were (1) to assess the perceptions of healthcare workers (HCWs) and the general population regarding the COVID‐19 vaccines, (2) to evaluate factors influencing the acceptance of vaccination using the health belief model (HBM), and (3) to qualitatively explore the suggested intervention strategies to promote the vaccination.