Structure-Activity Relationship of Chalcones  Against Influenza H1N1: Quantum Chemical  Chemiometric Evaluation

Marcos Vinícius C. S.   Rezende; Flávio O. S. Neto; Ademir J.  Camargo; Lilian  T. F. M.  Camargo

doi:10.19142/rpq.v18i32.664

Marcos Vinícius C. S. Rezende Instituto Federal de Educação, Ciência e Tecnologia de Goiás, Grupo de Química Teórica e Estrutural de Anápolis (QTEA), Câmpus de Ciências Exatas e Tecnológicas. Universidade Estadual de Goiás,
Flávio O. S. Neto Instituto de Química, Universidade de Brasília
Ademir J. Camargo Grupo de Química Teórica e Estrutural de Anápolis (QTEA)
Lilian T. F. M. Camargo Instituto Federal de Educação, Ciência e Tecnologia de Goiás, Instituto de Química, Universidade de Brasília

DOI: https://doi.org/10.19142/rpq.v18i32.664

Palavras-chave: global pandemics, drugs, DFT, PCA

Resumo

It is well known that the influenza virus causes annual epidemics provoking thousands of deaths annually. Although there is already a vaccine for influenza, the virus mutates and acquires seasonal resistance to medicines. Therefore, due to the urgent need for new compounds with the inhibitory potential of the virus, many studies have presented several substances to avoid inhibitory activity to the enzyme responsible for the release of the virus into the respiratory tract. Here, a demonstrative calculation of theoretical and chemometric was performed studies of a set of eight chalcones with potential inhibition of the neuraminidase enzyme. It was performed calculations of electronic structure to determine the geometric and
electronic parameters using the theory of density functional at M06-2X/6-311++G(d,p) level calculation. The relationship between the structure of the compounds and their activity against the H1N1 influenza virus was accessed by principal component analysis and hierarchical cluster analysis. We hope that our results can help to explain the activities of chalcone analogs to model new compounds with influenza virus activity.

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