Molecular dynamics (MD) simulations were carried out in order to investigate the binding mode of axillaridine-A at the active site of human acetylcholinesterase (AChE) enzyme. 2.0 nanosecond of MD simulations was made for the protein and the complex to dynamically explore the active site and the behavior of the ligand at the peripheral AChE binding site. These calculations for the enzyme alone showed that the active site of AChE is located at the bottom of a deep and narrow cavity whose surface is lined with rings of aromatic residues and Tyr72 is almost perpendicular to the Trp286 ring and forms a stable - interaction. The size of the active site of the complex decreases with time due to increase the interaction. Axillaridine-A forms

A survey and revised checklist of the species belonging to the family of Compositae for the specimens which are collected and deposited previously at the herbarium of the Iraq Natural History Research Center and Museum, in addition to the current specimens collected for the period 2016-2021. A total of 85 species belonging to 49 genera and 16 tribes are revised with their synonyms, locality, and distributions, flowering and fruiting period.

One of the key molecules in the conversion of sphingosine to sphingosine-1- phosphate is SPHK-1, also known as Sphingosine Kinase 1 (SPHK-1). Sphingosine-1-phosphate (S1P) is a lipid that acts as a signaling molecule and plays an essential role in inflammatory and immunomodulatory responses. S1P has recently been identified as a mediator and a biomarker in inflammatory bone diseases such as osteoporosis and inflammatory osteolysis based on the biological effects of S1P in osteoclastic and osteoblastic cells and immune cells. According to recent research, S1P may play a role in the pathogenesis of periodontitis, an inflammatory bone-destructive condition. This study assesses the salivary level SPHK-1 in periodontitis and its correlat

The topological parameters of the metal-metal and metal-ligand bonding interactions in a trinuclear tetrahydrido cluster [(Cp*Co) (CpRu)2 (μ3-H) (μ-H)3]1 (Cp* = η5 -C5Me4Et), (Cp = η5 -C5Me5), was explored by using the Quantum Theory of Atoms-in-Molecules (QTAIM). The properties of bond critical points such as the bond delocalization indices δ (A, B), the electron density ρ(r), the local kinetic energy density G(r), the Laplacian of the electron density ∇2ρ(r), the local energy density H(r), the local potential energy density V(r) and ellipticity ε(r) are compared with data from earlier organometallic system studies. A comparison of the topological processes of different atom-atom interactions has become possible than

Green synthesis of silver nanoparticles (AgNPs) using different plant parts has shown a great potential in medicinal and industrial applications. In this study, AgNPs were in vitro green synthesized using A. graecorum, and its antifungal and antitumoractivities were investigated. Scanning electron microscopy (SEM) image result indicated spherical shape of AgNPs with a size range of 22-36 nm indicated by using Image J program. The functional groups indicated by Fourier-transform infrared spectroscopy (FTIR) represented the groups involved in the reduction of silver ion into nanoparticles. Alhagi graecorum AgNPs inhibited MCF-7 breast cancer cell line growth in increased concentration depend manner, significant differences shown at