PMID- 23840420
OWN - NLM
STAT- MEDLINE
DCOM- 20140205
LR  - 20211021
IS  - 1932-6203 (Electronic)
IS  - 1932-6203 (Linking)
VI  - 8
IP  - 6
DP  - 2013
TI  - Comparison and analysis of zinc and cobalt-based systems as catalytic entities 
      for the hydration of carbon dioxide.
PG  - e66187
LID - 10.1371/journal.pone.0066187 [doi]
LID - e66187
AB  - In nature, the zinc metalloenzyme carbonic anhydrase II (CAII) efficiently 
      catalyzes the conversion of carbon dioxide (CO2) to bicarbonate under 
      physiological conditions. Many research efforts have been directed towards the 
      development of small molecule mimetics that can facilitate this process and thus 
      have a beneficial environmental impact, but these efforts have met very limited 
      success. Herein, we undertook quantum mechanical calculations of four mimetics, 
      1,5,9-triazacyclododedacane, 1,4,7,10-tetraazacyclododedacane, 
      tris(4,5-dimethyl-2-imidazolyl)phosphine, and tris(2-benzimidazolylmethyl)amine, 
      in their complexed form either with the Zn(2+) or the Co(2+) ion and studied 
      their reaction coordinate for CO2 hydration. These calculations demonstrated that 
      the ability of the complex to maintain a tetrahedral geometry and bind 
      bicarbonate in a unidentate manner were vital for the hydration reaction to 
      proceed favorably. Furthermore, these calculations show that the catalytic 
      activity of the examined zinc complexes was insensitive to coordination states 
      for zinc, while coordination states above four were found to have an unfavorable 
      effect on product release for the cobalt counterparts.
FAU - Lau, Edmond Y
AU  - Lau EY
AD  - Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, 
      Livermore, California, USA.
FAU - Wong, Sergio E
AU  - Wong SE
FAU - Baker, Sarah E
AU  - Baker SE
FAU - Bearinger, Jane P
AU  - Bearinger JP
FAU - Koziol, Lucas
AU  - Koziol L
FAU - Valdez, Carlos A
AU  - Valdez CA
FAU - Satcher, Joseph H Jr
AU  - Satcher JH Jr
FAU - Aines, Roger D
AU  - Aines RD
FAU - Lightstone, Felice C
AU  - Lightstone FC
LA  - eng
PT  - Comparative Study
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20130620
PL  - United States
TA  - PLoS One
JT  - PloS one
JID - 101285081
RN  - 0 (Aza Compounds)
RN  - 0 (Bicarbonates)
RN  - 0 (Coordination Complexes)
RN  - 0 (Heterocyclic Compounds)
RN  - 0 (Solvents)
RN  - 059QF0KO0R (Water)
RN  - 142M471B3J (Carbon Dioxide)
RN  - 3G0H8C9362 (Cobalt)
RN  - J41CSQ7QDS (Zinc)
SB  - IM
MH  - Aza Compounds/*chemistry
MH  - Bicarbonates/*chemical synthesis
MH  - Biomimetics
MH  - Carbon Dioxide/*chemistry
MH  - Catalysis
MH  - Cobalt/*chemistry
MH  - Coordination Complexes/*chemistry
MH  - Heterocyclic Compounds/chemistry
MH  - Models, Chemical
MH  - Models, Molecular
MH  - Molecular Conformation
MH  - Oxidation-Reduction
MH  - Quantum Theory
MH  - Solvents/chemistry
MH  - Thermodynamics
MH  - Water/chemistry
MH  - Zinc/*chemistry
PMC - PMC3688778
COIS- Competing Interests: The authors have declared that no competing interests exist.
EDAT- 2013/07/11 06:00
MHDA- 2014/02/06 06:00
PMCR- 2013/06/20
CRDT- 2013/07/11 06:00
PHST- 2013/02/08 00:00 [received]
PHST- 2013/05/05 00:00 [accepted]
PHST- 2013/07/11 06:00 [entrez]
PHST- 2013/07/11 06:00 [pubmed]
PHST- 2014/02/06 06:00 [medline]
PHST- 2013/06/20 00:00 [pmc-release]
AID - PONE-D-13-05979 [pii]
AID - 10.1371/journal.pone.0066187 [doi]
PST - epublish
SO  - PLoS One. 2013 Jun 20;8(6):e66187. doi: 10.1371/journal.pone.0066187. Print 2013.