VALIDATION OF COMPUTATIONAL METHODS APPLIED IN MOLECULAR MODELING OF CAFFEINE WITH EPITHELIAL ANTICANCER ACTIVITY: THEORETICAL STUDY OF GEOMETRIC, THERMOCHEMICAL AND SPECTROMETRIC DATA

Models validation in QSAR, pharmacophore, docking, and others, can ensure the accuracy and reliability of future predictions in design and selection of molecules with biological activity. In these study, the caffeine molecule was optimized using Hartree-Fock (HF) and Density Functional Theory (DFT/B3LYP) methods, with seven basis sets. Linear correlation data, errors and RMSD values between theoretical and experimental data allowed us to classify the methods and basis sets for evaluating their correspondence with experimental data (geometric parameters, heat capacity, as well as Infrared, Raman and NMR spectra). The HF method has shown the highest correspondence with the experimental data, occupying the top-five rank of the general classification. The HF/6-31G** method was the best one classified and it can be used to model the biological activity of the caffeine molecule.

Bibliographic Details

Main Authors:	Costa,Josivan da Silva, Santos,Cleydson Breno Rodrigues dos, Costa,Karina da Silva Lopes, Ramos,Ryan da Silva, Silva,Carlos Henrique Tomich de Paula da, Macêdo,Williams Jorge da Cruz
Format:	Digital revista
Language:	English
Published:	Sociedade Brasileira de Química 2018
Online Access:	http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422018000700732
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