Abstract
The results of infrared spectroscopic investigations into the band assignments, vibrational relaxation, and solvation dynamics of the common anti-tuberculosis treatment Isoniazid (INH) are reported. INH is known to inhibit InhA, a 2-trans-enoyl-acyl carrier protein reductase enzyme responsible for the maintenance of cell walls in Mycobacterium tuberculosis but as new drug-resistant strains of the bacterium appear, next-generation therapeutics will be essential to combat the rise of the disease. Small molecules such as INH offer the potential for use as a biomolecular marker through which ultrafast multidimensional spectroscopies can probe drug binding and so inform design strategies but a complete characterization of the spectroscopy and dynamics of INH in solution is required to inform such activity. Infrared absorption spectroscopy, in combination with density functional theory calculations, is used to assign the vibrational modes of INH in the 1400-1700 cm-1 region of the infrared spectrum while ultrafast multidimensional spectroscopy measurements determine the vibrational relaxation dynamics and the effects of solvation via spectral diffusion of the carbonyl stretching vibrational mode. These results are discussed in the context of previous linear spectroscopy studies on solid-phase INH and its usefulness as a biomolecular probe.
| Language | English |
|---|---|
| Article number | 212401 |
| Journal | Journal of Chemical Physics |
| Volume | 142 |
| Issue number | 21 |
| Early online date | 6 Mar 2015 |
| DOIs | |
| Publication status | Published - 7 Jun 2015 |
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Keywords
- infrared spectroscopy
- ultrafast 2D-IR spectroscopy
- vibrational dynamics
- isoniazid
- spectral diffusion
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Multidimensional infrared spectroscopy reveals the vibrational and solvation dynamics of isoniazid. / Shaw, Daniel J.; Adamczyk, Katrin; Frederix, Pim W. J. M.; Simpson, Niall; Robb, Kirsty; Greetham, Gregory M.; Towrie, Michael; Parker, Anthony W.; Hoskisson, Paul A.; Hunt, Neil T.
In: Journal of Chemical Physics, Vol. 142, No. 21, 212401, 07.06.2015.Research output: Contribution to journal › Article
TY - JOUR
T1 - Multidimensional infrared spectroscopy reveals the vibrational and solvation dynamics of isoniazid
AU - Shaw, Daniel J.
AU - Adamczyk, Katrin
AU - Frederix, Pim W. J. M.
AU - Simpson, Niall
AU - Robb, Kirsty
AU - Greetham, Gregory M.
AU - Towrie, Michael
AU - Parker, Anthony W.
AU - Hoskisson, Paul A.
AU - Hunt, Neil T.
PY - 2015/6/7
Y1 - 2015/6/7
N2 - The results of infrared spectroscopic investigations into the band assignments, vibrational relaxation, and solvation dynamics of the common anti-tuberculosis treatment Isoniazid (INH) are reported. INH is known to inhibit InhA, a 2-trans-enoyl-acyl carrier protein reductase enzyme responsible for the maintenance of cell walls in Mycobacterium tuberculosis but as new drug-resistant strains of the bacterium appear, next-generation therapeutics will be essential to combat the rise of the disease. Small molecules such as INH offer the potential for use as a biomolecular marker through which ultrafast multidimensional spectroscopies can probe drug binding and so inform design strategies but a complete characterization of the spectroscopy and dynamics of INH in solution is required to inform such activity. Infrared absorption spectroscopy, in combination with density functional theory calculations, is used to assign the vibrational modes of INH in the 1400-1700 cm-1 region of the infrared spectrum while ultrafast multidimensional spectroscopy measurements determine the vibrational relaxation dynamics and the effects of solvation via spectral diffusion of the carbonyl stretching vibrational mode. These results are discussed in the context of previous linear spectroscopy studies on solid-phase INH and its usefulness as a biomolecular probe.
AB - The results of infrared spectroscopic investigations into the band assignments, vibrational relaxation, and solvation dynamics of the common anti-tuberculosis treatment Isoniazid (INH) are reported. INH is known to inhibit InhA, a 2-trans-enoyl-acyl carrier protein reductase enzyme responsible for the maintenance of cell walls in Mycobacterium tuberculosis but as new drug-resistant strains of the bacterium appear, next-generation therapeutics will be essential to combat the rise of the disease. Small molecules such as INH offer the potential for use as a biomolecular marker through which ultrafast multidimensional spectroscopies can probe drug binding and so inform design strategies but a complete characterization of the spectroscopy and dynamics of INH in solution is required to inform such activity. Infrared absorption spectroscopy, in combination with density functional theory calculations, is used to assign the vibrational modes of INH in the 1400-1700 cm-1 region of the infrared spectrum while ultrafast multidimensional spectroscopy measurements determine the vibrational relaxation dynamics and the effects of solvation via spectral diffusion of the carbonyl stretching vibrational mode. These results are discussed in the context of previous linear spectroscopy studies on solid-phase INH and its usefulness as a biomolecular probe.
KW - infrared spectroscopy
KW - ultrafast 2D-IR spectroscopy
KW - vibrational dynamics
KW - isoniazid
KW - spectral diffusion
UR - http://www.scopus.com/inward/record.url?scp=84924322734&partnerID=8YFLogxK
U2 - 10.1063/1.4914097
DO - 10.1063/1.4914097
M3 - Article
VL - 142
JO - Journal of Chemical Physics
T2 - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 21
M1 - 212401
ER -