PMID- 38002241
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20231128
IS  - 2304-8158 (Print)
IS  - 2304-8158 (Electronic)
IS  - 2304-8158 (Linking)
VI  - 12
IP  - 22
DP  - 2023 Nov 20
TI  - In Silico-Assisted Isolation of trans-Resveratrol and trans-epsilon-Viniferin from 
      Grapevine Canes and Their Sustainable Extraction Using Natural Deep Eutectic 
      Solvents (NADES).
LID - 10.3390/foods12224184 [doi]
LID - 4184
AB  - Grapevine canes are an important source of bioactive compounds, such as 
      stilbenoids. This study aimed to evaluate an in silico method, based on the 
      Conductor-like Screening Model for Real Solvents (COSMO-RS) to isolate 
      stilbenoids from a grapevine cane extract by offline heart-cut high-performance 
      countercurrent chromatography (HPCCC). For the following extraction of 
      resveratrol and epsilon-viniferin from grapevine canes, natural deep eutectic solvents 
      (NADES) were used as an environmentally friendly alternative to the traditionally 
      used organic solvents. In order to evaluate a variety of combinations of hydrogen 
      bond acceptors (HBAs) and hydrogen bond donors (HBDs) for the targeted extraction 
      of stilbenoids, COSMO-RS was applied. In particular, ultrasonic-assisted 
      extraction using a solvent mixture of choline chloride/1,2-propanediol leads to 
      higher extraction yields of resveratrol and epsilon-viniferin. COSMO-RS calculations 
      for NADES extraction combined with HPCCC biphasic solvent system calculations are 
      a powerful combination for the sustainable extraction, recovery, and isolation of 
      natural products. This in silico-supported workflow enables the reduction of 
      preliminary experimental tests required for the extraction and isolation of 
      natural compounds.
FAU - Kiene, Mats
AU  - Kiene M
AUID- ORCID: 0009-0004-6024-6771
AD  - Institute of Food Chemistry, Technische Universitat Braunschweig, 
      Schleinitzstrasse 20, 38106 Braunschweig, Germany.
FAU - Zaremba, Malte
AU  - Zaremba M
AD  - Institute of Food Chemistry, Technische Universitat Braunschweig, 
      Schleinitzstrasse 20, 38106 Braunschweig, Germany.
FAU - Fellensiek, Hendrik
AU  - Fellensiek H
AD  - Institute of Food Chemistry, Technische Universitat Braunschweig, 
      Schleinitzstrasse 20, 38106 Braunschweig, Germany.
FAU - Januschewski, Edwin
AU  - Januschewski E
AUID- ORCID: 0000-0002-3034-5216
AD  - Institute of Food Chemistry, Technische Universitat Braunschweig, 
      Schleinitzstrasse 20, 38106 Braunschweig, Germany.
AD  - German Institute of Food Technologies, Chemical Analytics, 
      Prof.-von-Klitzing-Strasse 7, 49610 Quakenbruck, Germany.
FAU - Juadjur, Andreas
AU  - Juadjur A
AUID- ORCID: 0000-0002-6069-3262
AD  - German Institute of Food Technologies, Chemical Analytics, 
      Prof.-von-Klitzing-Strasse 7, 49610 Quakenbruck, Germany.
FAU - Jerz, Gerold
AU  - Jerz G
AUID- ORCID: 0000-0003-2685-6723
AD  - Institute of Food Chemistry, Technische Universitat Braunschweig, 
      Schleinitzstrasse 20, 38106 Braunschweig, Germany.
FAU - Winterhalter, Peter
AU  - Winterhalter P
AUID- ORCID: 0000-0003-3417-6023
AD  - Institute of Food Chemistry, Technische Universitat Braunschweig, 
      Schleinitzstrasse 20, 38106 Braunschweig, Germany.
LA  - eng
GR  - Open Access Publication Funds of Technische Universitat Braunschweig/Open Access 
      Publication Funds of Technische Universitat Braunschweig/
PT  - Journal Article
DEP - 20231120
PL  - Switzerland
TA  - Foods
JT  - Foods (Basel, Switzerland)
JID - 101670569
PMC - PMC10670976
OTO - NOTNLM
OT  - conductor-like screening model for real solvents
OT  - grapevine canes
OT  - high-performance countercurrent chromatography
OT  - natural deep eutectic solvents
OT  - resveratrol
OT  - stilbenoids
OT  - viniferin
COIS- The authors declare no conflict of interest.
EDAT- 2023/11/25 12:46
MHDA- 2023/11/25 12:47
PMCR- 2023/11/20
CRDT- 2023/11/25 01:09
PHST- 2023/10/26 00:00 [received]
PHST- 2023/11/15 00:00 [revised]
PHST- 2023/11/16 00:00 [accepted]
PHST- 2023/11/25 12:47 [medline]
PHST- 2023/11/25 12:46 [pubmed]
PHST- 2023/11/25 01:09 [entrez]
PHST- 2023/11/20 00:00 [pmc-release]
AID - foods12224184 [pii]
AID - foods-12-04184 [pii]
AID - 10.3390/foods12224184 [doi]
PST - epublish
SO  - Foods. 2023 Nov 20;12(22):4184. doi: 10.3390/foods12224184.