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

The paper probes into minute identification of the data of the methods followed in the electronic newspapers that aim to promote terrorist organizations like Al Qaeda and ISIS to draw emotional empathy and sympathy with them.
The paper aims at identifying:
How emotional empathy was utilized by terrorists in E-newspapers.
How useful utilizing emotional empathy was in attracting supporters. The sample that is used in the paper is based on the opening articles of E-newspapers that propagate Al Qaeda and ISIS, e.g. (Sawtu el jihad) “The Sound of Fighting in the Name of God”, (Mua’skar el Battar wal Shamikha wal Khansaa) “Camps of Al Battar, Shamika, and Khansaa”, “Inspire” and (Thurwatu el Sanam, Dabiq, and Rumiyah)

    Water contamination is a pressing global concern, especially regarding the presence of nitrate ions. This research focuses on addressing this issue by developing an effective adsorbent for removing nitrate ions from aqueous solutions. two adsorbents Chitosan-Zeolite-Zirconium (Cs-Ze-Zr composite beads and Chitosan-Bentonite-Zirconium Cs-Bn-Zr composite beads were prepared. The study involved continuous experimentation using a fixed bed column with varying bed heights (1.5 and 3 cm) and inlet flow rates (1 and 3 ml/min). The results showed that the breakthrough time increased with higher bed heights for both Cs-Ze-Zr and Cs-Bn-Zr composite beads. Conversely, an increase in flow rate led to a decrease in breakthrough time. Notab

The design, synthesis, and characterization of a star shaped 2,4,6-tris-(4`-carboxyphenoxy)-1,3,5-triazine liquid crystalline with columnar discotic mesophase properties establish H-bond interactions with 3,5-dialkoxypyidine were reported. The structures of the synthesized compounds were actually determined by elementary analysis, and FT-IR, ¹HNMR, ¹³CNMR, and mass spectroscopy. The mesomorphic properties of these mesogens were examined using differential scanning calorimetry (DSC) and optical polarizing microscopy (OPM). The synthesized molecules exhibited enantiotropic hexagonal columnar liquid crystal, which depends for the H- bond complex in a 1:3 ratio.