Repurposing Anthelmintic Drugs as inhibitors of mutant BCR-ABL Kinase in CML Patients

from Molecular Docking, Molecular Dynamics and DFT insight

Amir Hossein Gholizadeh

Supervisor:
Dr. Nima Razzaghi-Asl

Ardabil University of Medical Sciences
School of pharmacy
Thesis submitted for degree of PharmD

DOCKING RESULT

Select Receptor First! You can choose up to 2 ligands.

Binding Info

ΔG: - kcal/mol
RMSD: - Å
H-Bonds: -
Hydrophobic: -

MD RESULT

RMSD Analysis

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RMSF Analysis

RMSF vs Residue plot will be displayed here

Radius of Gyration (Rg)

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Hydrogen Bonds

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SASA Analysis

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Binding Energy

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DFT ANALYSIS

Molecular Properties

  • HOMO Energy - eV
  • LUMO Energy - eV
  • Energy Gap (ΔE) - eV
  • Dipole Moment - Debye
  • Ionization Potential (IP) - eV
  • Electron Affinity (EA) - eV
  • Electronegativity (χ) - eV
  • Chemical Hardness (η) - eV
  • Chemical Softness (S) - eV⁻¹

Molecular Orbital Visualization

HOMO/LUMO visualization will be displayed here

Electrostatic Potential Map

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