INVESTIGADORES
GOICOECHEA Hector Casimiro
artículos
Título:
Investigation of interaction of nuclear fast red with human serum albumin by experimental and computational approaches
Autor/es:
GHOLIVANDA; JALALVAND; GOICOECHEA HC; OMIDI
Revista:
SPECTROCHIMICA ACTA. PART A, MOLECULAR AND BIOMOLECULAR SPECTROSCOPY.
Editorial:
PERGAMON-ELSEVIER SCIENCE LTD
Referencias:
Lugar: Amsterdam; Año: 2013 vol. 115 p. 516 - 527
ISSN:
1386-1425
Resumen:
For the first time, interaction of nuclear fast red (NFR) with human serum albumin (HSA) was studied by
experimental and computational approaches. Firstly, experimental measurements including fluorescence
spectroscopy (F), UVvis spectrophotometry (UVvis), cyclic voltammetry (CV), differential pulse voltammetry
(DPV) and linear sweep voltammetry (LSV) were separately used to investigate the interaction
of NFR with HSA and interesting thermodynamics information was obtained from these studies. Secondly,
new information including electrochemical behavior of NFRHSA complex species, relative concentrations
of the various reacting species and effects of NFR on the sub-structure of HSA was
obtained by applying multivariate curve resolutionalternating least squares (MCRALS). In this case, a
row- and column-wise augmented matrix was built with DPV, LSV, F and UVvis sub-matrices and
resolved by MCRALS. Surprisingly, by this method two NFRHSA complex species with different stoichiometries
and different electrochemical behaviors were found. Furthermore, by the use of the recorded
voltammetric and spectroscopic data the binding constants of complex species were computed by EQUISPEC
(a hard-modeling algorithm). Finally, the binding of NFR to HSA was modeled by molecular modeling
and molecular dynamics (MD) simulations methods. Excellent agreement was found between
experimental and computational results. Both experimental and computational results suggested that
the NFR binds mainly to the sub-domain IIA of HSA.