TY - JOUR
T1 - N-Acetylcysteine versus arsenic poisoning
T2 - A mechanistic study of complexation by molecular spectroscopy and density functional theory
AU - Das, Moumita
AU - Singh, Keshav Kumar
AU - Khan, Eram
AU - Sinha, Rajeev K.
AU - Singh, Ranjan K.
AU - Tandon, Poonam
AU - Gangopadhyay, Debraj
N1 - Funding Information:
The work was supported by Ministry of Education (CZ.02.1.01/0.0/0.0/ 16_019/0000729) and the Science Foundation (20-10144S) of the Czech Republic. D.G. is thankful to the Czech Academy of Sciences for the IOCB postdoctoral fellowship. K.K.S. and P.T. acknowledge DST-SERB, India ( CRG/2019/006671 ). R.K.S. is grateful to DST, India, for FIST Programme.
Funding Information:
The work was supported by Ministry of Education (CZ.02.1.01/0.0/0.0/ 16_019/0000729) and the Science Foundation (20-10144S) of the Czech Republic. D.G. is thankful to the Czech Academy of Sciences for the IOCB postdoctoral fellowship. K.K.S. and P.T. acknowledge DST-SERB, India (CRG/2019/006671). R.K.S. is grateful to DST, India, for FIST Programme.
Publisher Copyright:
© 2021 Elsevier B.V.
PY - 2021/10/15
Y1 - 2021/10/15
N2 - Arsenic poisoning is a critical health hazard. Here we investigate the mechanism that enables N-Acetylcysteine (NAC), an antioxidant drug, to act as an antitoxin of arsenic poisoning. Concentration dependent Raman spectral analysis determined the precise molar ratio (3:1) at which a water-soluble complex between NAC and arsenic is formed. Stability and geometry of the complex was inferred by characterizing the synthesized complex using Raman and surface enhanced Raman spectroscopic (SERS) techniques. Density functional theory (DFT) based studies were performed to understand the nature of interaction between NAC and arsenic at molecular level, as well as to elucidate the structural changes taking place during complexation. The combined experimental and theoretical study suggests that a stable complex between NAC and arsenic is formed in three steps. This study highlights the high affinity of NAC towards arsenic and may help to identify the way NAC is expected to protect biomolecules from the toxic effect of arsenic.
AB - Arsenic poisoning is a critical health hazard. Here we investigate the mechanism that enables N-Acetylcysteine (NAC), an antioxidant drug, to act as an antitoxin of arsenic poisoning. Concentration dependent Raman spectral analysis determined the precise molar ratio (3:1) at which a water-soluble complex between NAC and arsenic is formed. Stability and geometry of the complex was inferred by characterizing the synthesized complex using Raman and surface enhanced Raman spectroscopic (SERS) techniques. Density functional theory (DFT) based studies were performed to understand the nature of interaction between NAC and arsenic at molecular level, as well as to elucidate the structural changes taking place during complexation. The combined experimental and theoretical study suggests that a stable complex between NAC and arsenic is formed in three steps. This study highlights the high affinity of NAC towards arsenic and may help to identify the way NAC is expected to protect biomolecules from the toxic effect of arsenic.
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U2 - 10.1016/j.molliq.2021.117168
DO - 10.1016/j.molliq.2021.117168
M3 - Article
AN - SCOPUS:85112291519
SN - 0167-7322
VL - 340
JO - Journal of Molecular Liquids
JF - Journal of Molecular Liquids
M1 - 117168
ER -