Preparation of graphene-based nanocomposites with spinel ferrite nanoparticles: Their cytotoxic levels in different human cell lines and molecular docking studies

The nanosafety assessment of ENMs under a dermal exposure scenario: from key molecular events to in silico modeling tools

“…189 As Fig. 6 shows, a typical docking simulation involves three steps: i) preparation (optimization) of the crystal structural information for ENM ligands (obtainable from online resources) and receptor molecules that can bind to ENMs (structures downloaded from the Protein Data Bank or homogenized using SwissModel, Modeler and Prime software); ii) calculation of the binding energy to predict the binding site and binding mode by AutoDock software based on the AMBER force field; iii) visualization of the nano- Table 4 lists the previous molecular docking studies of ENMs focusing on their interactions with various biological macromolecules, e.g., proteins [190][191][192][193] and nucleic acids, 194 after internalized into the human body. Recently, molecular docking simulation has been examined as a tool to obtain the preferred binding modes of nanoparticles and proteins, and the obtained data can reflect the detected in vitro activities or toxicity.…”

“…Table 4 lists the previous molecular docking studies of ENMs focusing on their interactions with various biological macromolecules, e.g. , proteins 190–193 and nucleic acids, 194 after internalized into the human body. Recently, molecular docking simulation has been examined as a tool to obtain the preferred binding modes of nanoparticles and proteins, and the obtained data can reflect the detected in vitro activities or toxicity.…”