Virtual screening and docking analysis of novel ligands for selective enhancement of tea (
4CL, Tyrosine ammonia lyase
AMF, Arbuscular Mycorrhizal Fungi
ANR, anthocyanidin reductase
ANS, anthocyanidinsynthase
C4H, trans-cinnamate-4-
CAI, Codon Adaptation Index
CHI, chalcone isomerase
CHS, 4-coumarat
CoA, ligase chalcone synthase
Codon usage indices
DFR, dihydroflavonol 4-reductase
ENc, Effective number of codons
F3H, flavanone 3-hydroxylase
F3′5′H, flavonoid 3′5′-hydroxylase
F3′H, flavonoid 3′-hydroxylase
FLS, Flavonol synthase
FNS, flavone synthase
Flavonoids
GC1, GC2, and GC3-GC, content at the first, second, and third codon positions
GC3s, frequency of either G or C at the third codon position of synonymous codons
H 0, null hypothesisno selection
IAA, Indole acetic acid
LAR, leucoanthocyanidin reductase
Ligands
Molecular docking
PAL, phenylalanine ammonia-lyase
RMSD, root-mean-square deviation
RSCU, Relative Synonymous Codon Usage
TAL, monooxygenase
Tea flush
UGT72, UDP-3 glycosyltransferases
Virtual screening
Journal
Food chemistry: X
ISSN: 2590-1575
Titre abrégé: Food Chem X
Pays: Netherlands
ID NLM: 101751436
Informations de publication
Date de publication:
30 Mar 2022
30 Mar 2022
Historique:
received:
16
10
2021
revised:
15
12
2021
accepted:
13
01
2022
entrez:
2
5
2022
pubmed:
3
5
2022
medline:
3
5
2022
Statut:
epublish
Résumé
Flavour of tea is mainly contributed by a group of polyphenols - flavonoids. However, the content of flavonoid fluctuates seasonally and is found to be higher in the first flush of tea, when compared to the second flush. This disparity in the flavonoid content, and hence taste, incurs heavy economic losses to the tea plantation industry each harvest season. For our present study, four key product-specific enzymes (PAL, FNS, FLS and ANS) of the tea-specific flavonoid pathway were selected to perform molecular docking studies with specific virtually screened allosteric modulators. Results of docking analyses showed Naringenin, 2-Morpholin-4-ium-4-ylethanesulfonate, 6-C-Glucosylquercetin, 2-Oxoglutaric acid, 3,5,7,3',4'-pentahydroxyflavone to be capable of improving the spontaneity of the enzyme-substrate reactions in terms of docking score, RMSD values, and non-covalent interactions (H-bond,hydrophobic interaction, Π-stacking, salt bridge, etc.). Further, the evolutionary relationship of tea flavonoid pathway enzymes was constructed and compared with related taxa. The codon usage-based of tea flavonoid biosynthetic genes indicated the non-biasness of their nucleotide composition. Overall this study will provide a direction towards putative ligand-dependent enhancement of flavonoid content, irrespective of seasonal variation.
Identifiants
pubmed: 35498963
doi: 10.1016/j.fochx.2022.100212
pii: S2590-1575(22)00010-4
pmc: PMC9039891
doi:
Types de publication
Journal Article
Langues
eng
Pagination
100212Informations de copyright
© 2022 The Author(s).
Déclaration de conflit d'intérêts
The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
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