<em>In silico</em> characterization of salicylidenimines with a potential use in medicine
Keywords:
DRUG DESIGN, DRUG SCREENING, CHEMICAL PRODUCTS AND MEDICINESAbstract
Background: The search for new basic structures with a potential for presenting biological activities is an ongoing research topic.Objective: To model in silico structural and electronic properties in a sample of salicylidenimines with a potential use in medicine.
Methods: Semi-empirical calculations were used to optimize the geometries. The electronic properties were calculated according to the density functional theory. The densities of atomic charges and frontier orbitals were analyzed. The calculations were carried out in personal computers.
Results: Three salicylidenimines and the complex of one of them, with Zn, were modeled; each salicylidenimine presented two stable conformations, inter-convertible between them by free rotation on the nitrogen-carbon bond of the amino acid part; the distribution of electrostatic potentials showed stability of all the structures; according to the frontier orbitals, they must be electronically reactive.
Conclusions: Salicylidenimines are viable to be studied in silico by means of the methodology defined. The models show that they are stable and reactive compounds.
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