Urea induced unfolding dynamics of flavin adenine dinucleotide (FAD): Spectroscopic and molecular dynamics simulation studies from femto-second to nanosecond regime

Abhigyan Sengupta, Reman K. Singh, Krishna Gavvala, Raj Kumar Koninti, Arnab Mukherjee, Partha Hazra

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

Abstract

Here, we investigate the effect of urea in the unfolding dynamics of flavin adenine dinucleotide (FAD), an important enzymatic cofactor, through steady state, time-resolved fluorescence spectroscopic and molecular dynamics (MD) simulation studies. Steady state results indicate the possibility of urea induced unfolding of FAD, inferred from increasing emission intensity of FAD with urea. The TCSPC and up-conversion results suggest that the stack-unstack dynamics of FAD severely gets affected in the presence of urea and leads to an increase in the unstack conformation population from 15% in pure water to 40% in 12 M urea. Molecular dynamics simulation was employed to understand the nature of the interaction between FAD and urea at the molecular level. Results depict that urea molecules replace many of the water molecules around adenine and isoalloxazine rings of FAD. However, the major driving force for the stability of this unstack conformations arises from the favorable stacking interaction of a significant fraction of the urea molecules with adenine and isoalloxazine rings of FAD, which overcomes the intramolecular stacking interaction between themselves observed in pure water.

Original languageEnglish
Pages (from-to)1881-1890
Number of pages10
JournalJournal of Physical Chemistry B
Volume118
Issue number7
DOIs
Publication statusPublished - Feb 20 2014
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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