Evaluation of the Interaction of Curcumin and Nigella Sativa on Brain Antitumor Molecule Using an Equilibrium Dynamics Simulation Tool for Biomedical Applications

Nakisa Ghamari, Shokoufeh Heydaripour, Zahra Karimi, Rozita Farhadi, Nazanin Ghamari



Curcumin and nigellin-1.1's atomic interactions on brain antitumor molecule are significant in medical research. For the first time, Molecular dynamic (MD) simulations based on Newton's law were utilized to predict the destruction of brain antitumor structure by curcumin and nigellin-1.1 with structure in the current research. To depict the atomic development of curcumin, nigellin-1.1, and brain antitumor molecule, DREIDING and universal force fields are used to model C, H, N, O, and S atoms. We calculate the total energy, center of mass distance, diffusion coefficient, and volume of atomic structures to explain the atomic interaction between these structures. The calculated rates for these physical parameters reveal an attraction force between curcumin and brain antitumor structure, as well as nigellin-1.1 and brain antitumor structure, with COM distances between curcumin and brain antitumor structures varying from 1.16 Å to 1.14 Å after 2 ns, and COM distances between nigellin-1.1 structures varying from 2.01 Å to 1.93 Å after 2 ns. The volume of a brain antitumor increases structurally from 1.33×106 Å3 to 2.24×106 Å3 following atomic contact with curcumin, and increases structurally from 1.33×106 Å3 to 2.83×106 Å3 after atomic interaction with nigellin-1.1, indicating tumor eradication.

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Nano Biomedicine and Engineering.

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