Abstract
Molecular docking involves the interaction of a molecule with another place,
usually in the protein structure, and simulating the placement of the molecule in the
protein structure with certain score algorithms, taking into account many quantities,
such as the electro-negativity of atoms, their positions to each other, and the
conformation of the molecule to be inserted into the protein structure. Finally, the
activity of the molecule with the highest percentage by mass against various cancer
proteins was investigated according to the GC-MS results made on some medicinal and
aromatic plants in order to set an example of molecular docking calculations.
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