PMID- 25159425
OWN - NLM
STAT- MEDLINE
DCOM- 20150512
LR  - 20140827
IS  - 1873-3573 (Electronic)
IS  - 0039-9140 (Linking)
VI  - 130
DP  - 2014 Dec
TI  - Bio-inspired solid phase extraction sorbent material for cocaine: a cross 
      reactivity study.
PG  - 382-7
LID - S0039-9140(14)00572-4 [pii]
LID - 10.1016/j.talanta.2014.07.017 [doi]
AB  - The binding specificity of a bio-inspired hexapeptide (QHWWDW) versus cocaine and 
      four other drugs such as 3,4-methylenedioxy-N-methylamphetamine (MDMA), 
      3,4-methylenedioxy-N-ethylamphetamine (MDEA), phencyclidine and morphine was 
      computationally studied and then experimentally confirmed in solid phase 
      extraction (SPE) followed by liquid chromatography-mass spectrometry (LC/MS) 
      detection. In simulation, the hexapeptide-drug complexes were docked with 
      different scoring functions and considering pH chemical environment. In 
      experimental, the cross reactivity of the selected hexapeptide was tested as SPE 
      sorbent versus cocaine and other four drugs using buffer solutions at pH 4 and 7. 
      Significant differences in specific retention were found between cocaine (97% of 
      recovery) and both morphine (45% of recovery) and phencyclidine (60% of 
      recovery), but less for ecstasies (average recovery 69%). In agreement with 
      docking simulation, the hexapeptide showed the highest recovery with best 
      specificity versus cocaine at pH 7 with an experimentally binding constant of 2.9 
      x 10(6)M(-1). The bio-inspired sorbent material analytical performances were 
      compared with a commercial reversed phase cartridge confirming the hexapeptide 
      specificity to cocaine and validating simulated data.
CI  - Copyright (c) 2014 Elsevier B.V. All rights reserved.
FAU - Montesano, Camilla
AU  - Montesano C
AD  - Department of Chemistry, Sapienza University of Rome, 00185 Rome, Italy.
FAU - Sergi, Manuel
AU  - Sergi M
AD  - Faculty of Bioscience and Technology for Food, Agriculture and Environment, 
      University of Teramo, 64023 Teramo, Italy. Electronic address: msergi@unite.it.
FAU - Perez, German
AU  - Perez G
AD  - Laboratory of Computational and Theoretical Chemistry, Faculty of Chemistry, 
      University of Havana, 10400 Havana, Cuba.
FAU - Curini, Roberta
AU  - Curini R
AD  - Department of Chemistry, Sapienza University of Rome, 00185 Rome, Italy.
FAU - Compagnone, Dario
AU  - Compagnone D
AD  - Faculty of Bioscience and Technology for Food, Agriculture and Environment, 
      University of Teramo, 64023 Teramo, Italy.
FAU - Mascini, Marcello
AU  - Mascini M
AD  - Faculty of Bioscience and Technology for Food, Agriculture and Environment, 
      University of Teramo, 64023 Teramo, Italy. Electronic address: mmascini@unite.it.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20140715
PL  - Netherlands
TA  - Talanta
JT  - Talanta
JID - 2984816R
RN  - 0 (Oligopeptides)
RN  - 112317-45-0 (phenylalanyl-glycyl-histidyl-statyl-alanyl-phenylalanine methyl 
      ester)
RN  - I5Y540LHVR (Cocaine)
RN  - KE1SEN21RM (N-Methyl-3,4-methylenedioxyamphetamine)
SB  - IM
MH  - Chromatography, Liquid/*methods
MH  - Cocaine/chemistry/*isolation & purification
MH  - Cross Reactions
MH  - Hydrogen-Ion Concentration
MH  - N-Methyl-3,4-methylenedioxyamphetamine/chemistry
MH  - Oligopeptides/*chemistry
MH  - Solid Phase Extraction/*methods
MH  - Tandem Mass Spectrometry/*methods
OTO - NOTNLM
OT  - Cocaine
OT  - Cross reactivity
OT  - Liquid chromatography-mass spectrometry
OT  - Molecular modeling
OT  - Peptides
OT  - Solid phase extraction
EDAT- 2014/08/28 06:00
MHDA- 2015/05/13 06:00
CRDT- 2014/08/28 06:00
PHST- 2014/03/29 00:00 [received]
PHST- 2014/07/06 00:00 [revised]
PHST- 2014/07/07 00:00 [accepted]
PHST- 2014/08/28 06:00 [entrez]
PHST- 2014/08/28 06:00 [pubmed]
PHST- 2015/05/13 06:00 [medline]
AID - S0039-9140(14)00572-4 [pii]
AID - 10.1016/j.talanta.2014.07.017 [doi]
PST - ppublish
SO  - Talanta. 2014 Dec;130:382-7. doi: 10.1016/j.talanta.2014.07.017. Epub 2014 Jul 
      15.