title: CHIH-DFT determination of the molecular structure infrared spectra, UV spectra and chemical reactivity of three antitubercular compounds: Rifampicin, Isoniazid and Pyrazinamide.
abstract: Three of the most frequent antitubercular agents employed against Mycobacterium tuberculosis are: Rifampicin, Isoniazid and Pyrazinamide. It has been proven that the use of these antitubercular agents together, shortens the treatment period from 12-18 months to 6 months [1]. In this work we use a new Density Functional Theory chemistry model called CHIH-DFT (Chihuahua-Heterocycles-Density Functional Theory) that reflects the mixture of Hartree Fock exchange and DFT exchange, according to a mixing parameter based on empirical rules suited for heterocyclic systems. This new chemistry model was used to calculate the molecular structure of these antitubercular compounds, as well as their infrared, UV spectra, chemical reactivity and electronic properties. The UV and infrared spectra were obtained by experimental techniques. The calculated molecular structure, UV and IR spectra values from CHIH-DFT were compared with experimentally obtained values and theoretical studies. These results are in good agreement with experimental and theoretical studies. We also predicted using the relative electrophilicity and relative nucleophilicity concepts as defined by Roy et al. [2] the chemical active sites for the three antitubercular compounds as well as their electronegativity, ionization potential, electron affinity, hardness, dipole moment, E(HOMO)-E(LUMO) gap energy, etc.
authors.affiliation: Grupo NANOCOSMO and PRINATEC, CIMAV, S.C., Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, Chih. 31109, Mexico.
authors.forename: Alejandra
authors.initials: A
authors.lastname: Favila
authors.forename: Marco
authors.initials: M
authors.lastname: Gallo
authors.forename: Daniel
authors.initials: D
authors.lastname: Glossman-Mitnik
mesh_terms: D000995:Antitubercular Agents / Q000032:analysis* / Q000737:chemistry*; D007538:Isoniazid / Q000032:analysis / Q000737:chemistry; D011718:Pyrazinamide / Q000032:analysis / Q000737:chemistry; D012293:Rifampin / Q000032:analysis / Q000737:chemistry; D013055:Spectrophotometry, Infrared; D013056:Spectrophotometry, Ultraviolet
chemical_list: D000995:Antitubercular Agents; D011718:Pyrazinamide; D007538:Isoniazid; D012293:Rifampin