Synthesis, vibrational spectra, Hirshfeld surface analysis, DFT calculations, and in silico ADMET study of 3-(2-chloroethyl)-2,6-bis(4-fluorophenyl)piperidin-4-one: A potent anti-Alzheimer agent

A theoretical and electrochemical impedance spectroscopy study of the adsorption and sensing of selected metal ions by 4-morpholino-7-nitrobenzofuran

“…The Hirshfeld surface (HS) and two-dimensional (2D) fingerprint diagrams are effective methods for understanding the intermolecular interactions between atoms [ [77] , [78] , [79] ]. Herein, we examined the d norm utilizing the shape index to demonstrate that the cation is supported by powerful interactions.…”

2-Hydroxymethyl-18-crown-6 as an efficient organocatalyst for α - aminophosphonates synthesized under eco-friendly conditions, DFT, molecular docking and ADME/T studies

“…Moreover, the oral bioavailability radar of compounds is very important for analyzing the drug-likeness of a molecule and defining its pharmacological potential, by taking into consideration the six physicochemical properties such as; lipophilicity (lipo), size, polarity (polar), insolubility (insolu), flexibility (flex) and unsaturation (insatu) (Arulraj et al, 2022a;2022b). Consequently, the oral bioavailability radar show that all synthesized molecules fall entirely inside the pink area representing the optimal range of the mentioned descriptors, thus indicating that the studied molecules could be considered druglike (Figure 8).…”

Development of Thiazolidinone-Based Pyrazine Derivatives: Synthesis, Molecular Docking Simulation, and Bioevaluation for Anti-Alzheimer and Antibacterial Activities

“…However, certain pyrazines are toxic, such as those that impede cytochrome P450 synthesis [27] or activate liver microsomal explode hydrolase, an enzyme used in mammalian detoxifcation [28,29]. As pyrazine and thiazolidnone moieties are biologically active [30][31][32][33][34][35][36][37][38][39][40], herein the current work, Ncontaining derivatives such as pyrazine-based thiazolidinone derivatives were synthesized and tested for biological activity to analyze their substantial impacts on Alzheimer's disease. Furthermore, the inhibitory actions were investigated further using molecular docking investigations (Figure 1).…”