Acesulfame based Co(II) complex: Synthesis, structural investigations, solvatochromism, Hirshfeld surface analysis and molecular docking studies

Additive-Stabilized Emission Centers for Blue Perovskite Light-Emitting Diodes

“…36 The peaks at 1360 and 1174 cm −1 are confirmed as stretching vibrations of C−N and S�O bonds of Ace-K, respectively. 37 Compared with Ace-K, the stretching vibrations of PbBr 2 with Ace-K at around 1650, 1590, 1360, and 1174 cm −1 are shifted to lower wavenumbers, indicating the interaction of Ace-K with PbBr 2 . 38,39 Significantly, a similar shift is observed in the spectra of the perovskite with Ace-K, which further confirms the interaction between Ace-K and After optimizing the addition concentration (the final optimal concentrations of NaBr and Ace-K are 0.04 and 0.02 M, respectively, Figures S4−S6), we fabricate hole-only and electron-only devices (inset of Figure S7) to investigate the carrier mobility.…”

Designing of thiazolidinones against chicken pox, monkey pox, and hepatitis viruses: A computational approach

“…9 , Fig. 10 ) were created via molecular docking, which is a kind of structure-based virtual screening (SBVS) study ( Chaudhary and Mishra, 2016 , Kansız et al, 2022 , Raza and Fatima, 2020 ). It is highly valued in the structure-based rational drug designing study and shows how extremely large molecules, such as proteins and enzymes, created contacts with smaller molecules, such as ligands, to create new and unique medications ( Chaudhary and Mishra, 2016 , Raza and Fatima, 2020 ).…”

Synthesis, Biological Evaluation and Docking Studies of 4H‐[1,2,3] thiadiazolo[4,5‐b]indole Hybrids as Antifungal Agents

“…Docking simulations were performed, prepared for, and examined using the graphical user interface programme „Auto‐dock Tools.“ The protein was prepared for docking simulations by adding polar hydrogen, solvation parameters, and Kollman charges to the receptor [52] . The Auto Dock 4.2.6 application with Auto Grid and Auto Dock [53,54] produced grid maps. The flexible ligand docking energy was calculated using a grid box of sizes 5, 30, and 45 corresponding to X, Y, and Z coordinates.…”