Comparative study for metabolomics, antioxidant activity, and molecular docking simulation of the newly bred Korean red rice accessions

This study analyzed the metabolite profiles and antioxidant capacities of two waxy and non-waxy Korean red rice accessions newly bred. Fifteen phenolic compounds were detected in the rice samples. Accession1 had high fatty acids, phytosterols, and vitamin E; accession3 had high vitamin E and phytost...

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Bibliographic Details
Published in:Food chemistry 2024-11, Vol.458, p.140277, Article 140277
Main Authors: Moon, Hee-Sung, Thiruvengadam, Muthu, Chi, Hee-Youn, Kim, Backki, Prabhu, Srinivasan, Chung, Ill-Min, Kim, Seung-Hyun
Format: Article
Language:English
Subjects:
Antioxidant activity
antioxidants
caffeic acid
comparative study
computer simulation
food chemistry
LC-ESI-MS/MS
luteolin
MD simulations
Metabolite profiling
metabolites
metabolomics
molecular dynamics
phytosterols
protocatechuic acid
quercetin
Red rice
vitamin E
Waxy and non-waxy rice
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Summary:This study analyzed the metabolite profiles and antioxidant capacities of two waxy and non-waxy Korean red rice accessions newly bred. Fifteen phenolic compounds were detected in the rice samples. Accession1 had high fatty acids, phytosterols, and vitamin E; accession3 had high vitamin E and phytosterol; and accession4 had a high total flavonoid. The correlation analysis findings from this study validated the positive association between all the metabolites and antioxidant activity. in silico results revealed that protocatechuic acid had a docking score of −9.541, followed by luteolin, quercetin, and caffeic acid, all of which had significant docking scores and a significant number of contacts. Similarly, molecular dynamics simulations showed that phytochemicals had root mean square deviation values of
ISSN:0308-8146
1873-7072
1873-7072
DOI:10.1016/j.foodchem.2024.140277