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

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.

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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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spelling oai:scielo:S0100-404220180007007322018-08-02VALIDATION OF COMPUTATIONAL METHODS APPLIED IN MOLECULAR MODELING OF CAFFEINE WITH EPITHELIAL ANTICANCER ACTIVITY: THEORETICAL STUDY OF GEOMETRIC, THERMOCHEMICAL AND SPECTROMETRIC DATACosta,Josivan da SilvaSantos,Cleydson Breno Rodrigues dosCosta,Karina da Silva LopesRamos,Ryan da SilvaSilva,Carlos Henrique Tomich de Paula daMacêdo,Williams Jorge da Cruz validation DFT/B3LYP HF basis set correlation 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.info:eu-repo/semantics/openAccessSociedade Brasileira de QuímicaQuímica Nova v.41 n.7 20182018-07-01info:eu-repo/semantics/articletext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422018000700732en10.21577/0100-4042.20170239
institution SCIELO
collection OJS
country Brasil
countrycode BR
component Revista
access En linea
databasecode rev-scielo-br
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region America del Sur
libraryname SciELO
language English
format Digital
author 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
spellingShingle 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
VALIDATION OF COMPUTATIONAL METHODS APPLIED IN MOLECULAR MODELING OF CAFFEINE WITH EPITHELIAL ANTICANCER ACTIVITY: THEORETICAL STUDY OF GEOMETRIC, THERMOCHEMICAL AND SPECTROMETRIC DATA
author_facet 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
author_sort Costa,Josivan da Silva
title VALIDATION OF COMPUTATIONAL METHODS APPLIED IN MOLECULAR MODELING OF CAFFEINE WITH EPITHELIAL ANTICANCER ACTIVITY: THEORETICAL STUDY OF GEOMETRIC, THERMOCHEMICAL AND SPECTROMETRIC DATA
title_short VALIDATION OF COMPUTATIONAL METHODS APPLIED IN MOLECULAR MODELING OF CAFFEINE WITH EPITHELIAL ANTICANCER ACTIVITY: THEORETICAL STUDY OF GEOMETRIC, THERMOCHEMICAL AND SPECTROMETRIC DATA
title_full VALIDATION OF COMPUTATIONAL METHODS APPLIED IN MOLECULAR MODELING OF CAFFEINE WITH EPITHELIAL ANTICANCER ACTIVITY: THEORETICAL STUDY OF GEOMETRIC, THERMOCHEMICAL AND SPECTROMETRIC DATA
title_fullStr VALIDATION OF COMPUTATIONAL METHODS APPLIED IN MOLECULAR MODELING OF CAFFEINE WITH EPITHELIAL ANTICANCER ACTIVITY: THEORETICAL STUDY OF GEOMETRIC, THERMOCHEMICAL AND SPECTROMETRIC DATA
title_full_unstemmed VALIDATION OF COMPUTATIONAL METHODS APPLIED IN MOLECULAR MODELING OF CAFFEINE WITH EPITHELIAL ANTICANCER ACTIVITY: THEORETICAL STUDY OF GEOMETRIC, THERMOCHEMICAL AND SPECTROMETRIC DATA
title_sort validation of computational methods applied in molecular modeling of caffeine with epithelial anticancer activity: theoretical study of geometric, thermochemical and spectrometric data
description 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.
publisher Sociedade Brasileira de Química
publishDate 2018
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422018000700732
work_keys_str_mv AT costajosivandasilva validationofcomputationalmethodsappliedinmolecularmodelingofcaffeinewithepithelialanticanceractivitytheoreticalstudyofgeometricthermochemicalandspectrometricdata
AT santoscleydsonbrenorodriguesdos validationofcomputationalmethodsappliedinmolecularmodelingofcaffeinewithepithelialanticanceractivitytheoreticalstudyofgeometricthermochemicalandspectrometricdata
AT costakarinadasilvalopes validationofcomputationalmethodsappliedinmolecularmodelingofcaffeinewithepithelialanticanceractivitytheoreticalstudyofgeometricthermochemicalandspectrometricdata
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AT silvacarloshenriquetomichdepaulada validationofcomputationalmethodsappliedinmolecularmodelingofcaffeinewithepithelialanticanceractivitytheoreticalstudyofgeometricthermochemicalandspectrometricdata
AT macedowilliamsjorgedacruz validationofcomputationalmethodsappliedinmolecularmodelingofcaffeinewithepithelialanticanceractivitytheoreticalstudyofgeometricthermochemicalandspectrometricdata
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