(1822 - 1895)
Ingeniero español. Miembro fundador de la Real Academia de Ciencias Médicas, Físicas y Naturales de la Habana, en 1861, donde presentó la mayor parte de los resultados de la labor de investigación realizada durante su residencia en Cuba.
Natural and Exact Sciences
2005 | "Knowledge contribution to Chemistry and reactivity of flavanol type flavonoids "
Main executives entity: Higher Institute of Applied Technologies (1)
Other entities: Chemistry Faculty University of Havana (2)
Main author: Edelsys Codorniú Hernández(1)
Coauthors: Francisco Martínez Luzardo (1) and Luis A. Montero Cabrera (2)

The results presented in the proposal of prize are related to the field of computational and theoretical modelling of the structure and reactivity of flavanol type flavonoids. There are worlwide exposed, for the first time, the results of the application of quantum mechanical methods of computational chemistry to the study of the structures of monomers and dimers of these compounds, solvent’s effects on their structures and condensation mechanisms, the formation of metallic complexes and the study of their interaction with the 20 amino acids of proteins.

The most outstanding original and novel aspects of this result are:

  • • the optimized geometry of monomers and oligomers' structures of two forest species, through the application of semiempirical and ab initio methods of calculation of Computational Chemistry.
  • • determination of the electronic properties of these compounds (topological and energetic characteristics of HOMO, HOMO-1, LUMO frontier orbitals of these molecules.
  • • study of solvent's effects on the structure and condensation reactions of these compounds, as well as the study of the interaction characteristics of these polymers with the twenty amino acids of proteins.
  • • it is offered a group of thermodynamic-statistical results in the interaction of the two flavonoid species with the amino acids of proteins, which allows differentiating the thermodynamic stability of each created complex.
  • • it is suggested an order of theoretical affinity of flavanol type flavonoids for the twenty amino acids of proteins.
  • • it was also studied the formation of monomers-metal aqueous complexes (formation of chelates with iron) by means of the application of bases of high ab initio level (quantum chemical calculations)

The scientific production of this work in the four years of its development is: The successful defense of a doctorate work, the defense of two diploma works, publication of 5 articles in international magazines, two of them of the Web of Science with an impact index of 1.007 for Theochem, where there are 2 works and 1,392 for the Journal of Quantum Chemistry, where there is one. One of the articles is reported as the fifth more read article in 2005 in the Journal of Molecular Structure: THEOCHEM. The publication of 3 works in national magazines in electronic version, the presentation of works in 17 events of national and international character and 3 scientific-technical results obtained at center and organism level in the years 2001, 2002 and 2003.