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Curcumin and nigellin-1.1's atomic interactions on brain antitumor molecule are significant in medical research. For the first time, Molecular dynamic 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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Evaluation of the Interaction of Curcumin and Nigella Sativa on Brain Antitumor Molecule Using an Equilibrium Dynamics Simulation Tool for Biomedical Applications

Show Author's information Nakisa Ghamari1Shokoufeh Heydaripour2Zahra Karimi3Rozita Farhadi4( )Nazanin Ghamari5
Department of Biology, Faculty of Science, Razi University, Kermanshah, Iran
Department of Neurology, Kermanshah University of Medical Sciences, Kermanshah, Iran
State Key Laboratory of Fine Chemicals, Department of Pharmaceutical Science, School of Chemical Engineering, Dalian University of Technology, Dalian, China
Health Center of Tuyserkan, Hamadan University of Medical Sciences, Hamadan, Iran
School of Medicine, Kermanshah University of Medical Sciences, Kermanshah, Iran

Abstract

Curcumin and nigellin-1.1's atomic interactions on brain antitumor molecule are significant in medical research. For the first time, Molecular dynamic 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.

Keywords: Curcumin, Brain tumor, Nigellin-1.1, Molecular dynamic, Atomic interactions

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Received: 04 June 2022
Revised: 22 November 2022
Accepted: 22 December 2022
Published: 31 December 2022
Issue date: December 2022

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© Nakisa Ghamari, Shokoufeh Heydaripour, Zahra Karimi, Rozita Farhadi and Nazanin Ghamari.

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