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Using virtual AChE homology screening to identify small molecules with the ability to inhibit marine biofouling
ID
Arabshahi, Homayon John
(
Author
),
ID
Trobec, Tomaž
(
Author
),
ID
Foulon, Valentin
(
Author
),
ID
Hellio, Claire
(
Author
),
ID
Frangež, Robert
(
Author
),
ID
Sepčić, Kristina
(
Author
),
ID
Cahill, Patrick
(
Author
),
ID
Svenson, Johan
(
Author
)
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https://www.frontiersin.org/articles/10.3389/fmars.2021.762287/full
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Abstract
The search for effective yet environmentally friendly strategies to prevent marine biofouling is hampered by the large taxonomic diversity amongst fouling organisms and a lack of well-defined conserved molecular targets. The acetylcholinesterase enzyme catalyses the breakdown of the neurotransmitter acetylcholine, and several natural antifouling allelochemicals have been reported to display acetylcholinesterase inhibitory activity. Our study is focussed on establishing if acetylcholinesterase can be used as a well-defined molecular target to accelerate discovery and development of novel antifoulants via sequential high-throughput in silico screening, in vitro enzymatic studies of identified compound libraries, and in vivo assessment of the most promising lead compounds. Using this approach, we identified potent cholinesterase inhibitors with inhibitory concentrations down to 3 mM from a 10,000 compound library. The most potent inhibitors were screened against five microfouling marine bacteria and marine microalgae and the macrofouling tunicate Ciona savignyi. No activity was seen against the microfoulers but a potent novel inhibitor of tunicate settlement and metamorphosis was discovered. Although only one of the identified active cholinesterase inhibitors displayed antifouling activity suggesting the link between cholinesterase inhibition and antifouling is limited to certain compound classes, the study highlights how in silico screening employed regularly for drug discovery can also facilitate discovery of antifouling leads.
Language:
English
Keywords:
homology screening
,
in silico screening
,
in vitro enzymatic studies
,
cholinesterase
,
AChE inhibitor
,
antifouling
Work type:
Article
Typology:
1.01 - Original Scientific Article
Organization:
VF - Veterinary Faculty
BF - Biotechnical Faculty
Publication status:
Published
Publication version:
Version of Record
Publication date:
13.12.2021
Year:
2021
Number of pages:
12 str.
Numbering:
Vol. 8, art. 762287
PID:
20.500.12556/RUL-133797
UDC:
636.09:575
ISSN on article:
2296-7745
DOI:
10.3389/fmars.2021.762287
COBISS.SI-ID:
89164547
Publication date in RUL:
15.12.2021
Views:
1211
Downloads:
145
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Record is a part of a journal
Title:
Frontiers in marine science
Shortened title:
Front. mar. sci.
Publisher:
Frontiers Media S.A.
ISSN:
2296-7745
COBISS.SI-ID:
523094809
Licences
License:
CC BY 4.0, Creative Commons Attribution 4.0 International
Link:
http://creativecommons.org/licenses/by/4.0/
Description:
This is the standard Creative Commons license that gives others maximum freedom to do what they want with the work as long as they credit the author.
Licensing start date:
15.12.2021
Projects
Funder:
Other - Other funder or multiple funders
Funding programme:
CAWX1805 - New Zealand Ministry for Business Innovation and Employment
Funder:
ARRS - Slovenian Research Agency
Project number:
P4-0053
Name:
Endokrini, imunski in encimski odzivi pri zdravih in bolnih živalih
Funder:
ARRS - Slovenian Research Agency
Project number:
P1-0207
Name:
Toksini in biomembrane
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