albumin - publications

Predict more albumin - ligand interactions now!

1. J Mol Model. 2012 May 15. [Epub ahead of print]

Induced chirality in fisetin upon binding to serum albumin: experimental circular
dichroism and TDDFT calculations.

Matei I, Ionescu S, Hillebrand M.

Department of Physical Chemistry, University of Bucharest, Bd. Regina Elisabeta
4-12, 030018, Bucharest, Romania.

Theoretical absorption and electronic circular dichroism (ECD) spectra predicted
via time-dependent density functional theory (TDDFT) calculations on the neutral
and four anionic species of fisetin, an achiral flavonoid, were used to
rationalize the experimental absorption and induced circular dichroism (ICD)
spectra of the ligand upon binding to human serum albumin (HSA). On this basis,
the mechanism responsible for the appearance of the ICD signal was ascribed to a
distortion of the conformation of bound fisetin. Furthermore, comparison of the
simulated and experimental spectra revealed that two fisetin species bind to HSA,
namely, the neutral molecule and the anion deprotonated at the hydroxyl group in
position 7, in a 1:1 ratio. The coupling of the theoretical results with the
experimental absorption and ICD data allows identification of the flavonoid
species that bind to the protein and evaluation of their conformation in the
binding site.

PMID: 22585355 [PubMed - as supplied by publisher]