Caracterização Teórica por simulação computacional do antibiótico tetracíclico C22H24N2O8 usando DFT.

Abstract

In this work, we present a characterization of the doxycycline molecule (C22H24N2O8) employing a Density Functional Theory (DFT) to perform a study on electronic, ther modynamic, optical and vibrational properties. All simulations were done for four different means: vacuum, acetone, dimethylsulfoxide and water. The objective is to provide theoretical support for the production of drugs that fight Parkinson’s disease (PD), a neurodegenerative disease that attacks the nervous system, mainly compromising motor coordination. For this we use the Ab-initio method implemented in DFT formalism considering the exchange-correlation functional: local density approximation LDA/PW C, generalized gradient approximation GGA/P BE and the functional hybrid B3LY P. We present the results obtained for the electronic properties as color maps figures to the electron density and the frontier orbitals HOMO (highest occupied molecular orbit) LUMO (lowest unoccupied molecular orbital); 2D graphs for total (DOS) and partial (pDOS) state densities, thermodynamic properties and optical absorption; and 0.5-curve spacing graphs for the infrared absorption spectra and Raman activity