A critical computational technique in drug discovery and bioinformatics, molecular docking is to find the favored ligand position when it binds to a protein (receptor) to form a stable complex . Two main components are involved in this process: scoring functions and search algorithms . First, search algorithms, such as Monte Carlo simulations and genetic algorithms, explore all possibilities of the orientation of the ligand within the receptor's binding site . Then, scoring functions evaluate the strength of these interactions through the orientation, including forces like van der Waals forces, hydrogen bonds, and electrostatic interactions . This approach is essential in drug discovery since potential drug candidates can be identified through their binding affinities to target proteins, effectively fostering new therapeutic designs with precision and efficiency . In this work, we have used molecular docking simulations to identify the interactions between the CAR T-cell and the melanoma cell receptors. Molecular dynamics (MD) is a method by which the movement of atoms and molecules can be tracked using computer simulations . MD applies the fundamental laws of physics to help scientists observe how molecules change shape, interact, and engage in various environments . This technique is used in biology and chemistry to understand how proteins work, how drugs interact with targets, and how materials behave at the atomic levelsuch a detailed view of molecular behavior aids in creating new medicines and materials .