Insights from ion mobility-mass spectrometry, infrared spectroscopy, and molecular dynamics simulations on nicotinamide adenine dinucleotide structural dynamics: NAD+ vs. NADH

Physical Chemistry Chemical Physics : PCCP
Juan Camilo Molano-ArevaloFrancisco Fernandez-Lima

Abstract

Nicotinamide adenine dinucleotide (NAD) is found in all living cells where the oxidized (NAD+) and reduced (NADH) forms play important roles in many enzymatic reactions. However, little is known about NAD+ and NADH conformational changes and kinetics as a function of the cell environment. In the present work, an analytical workflow is utilized to study NAD+ and NADH dynamics as a function of the organic content in solution using fluorescence lifetime spectroscopy and in the gas-phase using trapped ion mobility spectrometry coupled to mass spectrometry (TIMS-MS) and infrared multiple photon dissociation (IRMPD) spectroscopy. NAD solution time decay studies showed a two-component distribution, assigned to changes from a "close" to "open" conformation with the increase of the organic content. NAD gas-phase studies using nESI-TIMS-MS displayed two ion mobility bands for NAD+ protonated and sodiated species, while four and two ion mobility bands were observed for NADH protonated and sodiated species, respectively. Changes in the mobility profiles were observed for NADH as a function of the starting solution conditions and the time after desolvation, while NAD+ profiles showed no dependence. IRMPD spectroscopy of NAD+ and NADH proton...Continue Reading

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Citations

Dec 7, 2018·Rapid Communications in Mass Spectrometry : RCM·Jacob E PorterFrancisco Fernandez-Lima
May 3, 2019·The Journal of Chemical Physics·Davide CorintiMaria Elisa Crestoni
Jan 16, 2021·International Journal of Molecular Sciences·Davide CorintiMaria Elisa Crestoni
Mar 22, 2019·Analytical Chemistry·Kevin Jeanne Dit FouqueFrancisco Fernandez-Lima

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Methods Mentioned

BETA
Fluorescence
fluorescence spectroscopy

Software Mentioned

maXis Impact
GlobalsWE
CHARMM22
OriginPro
IMoS
Jaguar
MOBCAL
YASARA

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