Drawing nanosheets for molecular docking research necessitates a three-dimensional (3D) material structure. However, PubChem only shows the material's two-dimensional (2D) structure. As a result, before you can conduct molecular docking experiments, you must first build the 3D structure of the nanosheets.
Using a software application that can convert 2D structures into 3D structures, such as Avogadro or Open Babel, to construct the 3D structure of MoS2 nanosheets is one technique. These tools can take the MoS2 2D structure and build a 3D model suitable for molecular docking research.
Another option is to build the 3D structure of MoS2 nanosheets using computational approaches. This can be accomplished through the use of molecular dynamics simulations or density functional theory (DFT) calculations. These methods, as opposed to basic conversion tools, can yield more accurate 3D structures of nanosheets.