Theoretical study of Clofazimine using the Density Functional Theory – DFT
INTRODUCTION: Leprosy is a chronic infectious disease caused by the bacillus mycobacterium leprae (M. Leprae) that causes skin problems, affecting peripheral nerves and especially Schwann cells. Among the drugs used in the treatment of leprosy, we have clofazimine (CFZ), being considered an essential substance for this purpose. OBJECTIVE: Thus, this work aimed to simulate, by computational method, the chemical properties of CFZ using the Density Functional Theory (DFT). MATERIAL AND METHODS: The chemical structure of CFZ was obtained using the Chemcraft software, generating the corresponding Cartesian coordinate matrices to generate the input files for computational calculations, which were performed with the Gaussian software16. Vibrational frequencies were also obtained, considering all positive. These files were analyzed by the functional ωB97x-D, the base function set 6-31G (d, p) and the PCM (Polarizable Continuum Model) solvation model using ethanol as a solvent. Subsequently, from the optimization of geometry and the results of vibrational frequencies, the values of Dipolar Moment (MD), HOMO-LUMO energy, Gap, electronegativity (χ), chemical potential (µ), hardness (ꞃ) were calculated, softness (s) and global electrophilicity (ω). For the visualization of the regions of greater electron density, the map of electrostatic potential (MPE) was obtained. RESULTS: CFZ presented two nucleophilic regions and two electrophilic regions. With the results of vibrational frequencies, the absorption bands in the infrared (IR) region agree with the experimental results. CONCLUSION: These results are quite promising, because from the calculated energies and vibrational frequencies, it is possible to elucidate studies of interaction of CFZ with other compounds by DFT method, as occurs in characterization and synthesis studies to obtain solid dispersions.
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