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LC–MS/MS, GC–MS and molecular docking analysis for phytochemical fingerprint and bioactivity of Beta vulgaris L.

Üst, Özge, Yalçin, Emine, Çavuşoğlu, Kültiğin, Özkan, Burak·2024·Scientific Reports
DOI 10.1038/s41598-024-58338-7PMC PMC10980731
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Abstract

The plants that we consume in our daily diet and use as a risk preventer against many diseases have many biological and pharmacological activities. In this study, the phytochemical fingerprint and biological activities of Beta vulgaris L. leaf extract, which are widely consumed in the Black Sea region, were investigated. The leaf parts of the plant were dried in an oven at 35 °C and then ground into powder. The main constituents in B. vulgaris were identified by LC–MS/MS and GC–MS analyses. Phenolic content, betaxanthin and betacyanin levels were investigated in the extracts obtained using three different solvents. The biological activity of the extract was investigated by anti-microbial, anti-mutagenic, anti-proliferative and anti-diabetic activity tests. Anti-diabetic activity was investigated by in vitro enzyme inhibition and in-silico molecular docking was performed to confirm this activity. In the LC–MS analysis of B. vulgaris extract, a major proportion of p_coumaric acid, vannilin, protecatechuic aldehyde and sesamol were detected, while the major essential oils determined by GC–MS analysis were hexahydrofarnesyl acetone and phytol. Among the solvents used, the highest extraction efficiency of 2.4% was obtained in methanol extraction, and 36.2 mg of GAE/g phenolic substance, 5.1 mg/L betacyanin and 4.05 mg/L betaxanthin were determined in the methanol extract. Beta vulgaris , which exhibited broad-spectrum anti-microbial activity by forming a zone of inhibition against all tested bacteria, exhibited anti-mutagenic activity in the range of 35.9–61.8% against various chromosomal abnormalities. Beta vulgaris extract, which did not exhibit mutagenic, sub-lethal or lethal effects, exhibited anti-proliferative activity by reducing proliferation in Allium root tip cells by 21.7%. 50 mg/mL B. vulgaris extract caused 58.9% and 55.9% inhibition of α-amylase and α-glucosidase activity, respectively. The interactions of coumaric acid, vanniline, hexahydrofarnesyl acetone and phytol, which are major compounds in phytochemical content, with α-amylase and α-glucosidase were investigated by in silico molecular docking and interactions between molecules via various amino acids were determined. Binding energies between the tested compounds and α-amylase were obtained in the range of − 4.3 kcal/mol and − 6.1 kcal/mol, while for α-glucosidase it was obtained in the range of − 3.7 kcal/mol and − 5.7 kcal/mol. The biological activities of B. vulgaris are closely related to the active compounds it contains, and therefore studies investigating the phytochemical contents of plants are very important. Safe and non-toxic plant extracts can help reduce the risk of various diseases, such as diabetes, and serve as an alternative or complement to current pharmaceutical practices.

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Figures

Figure 1 Drying and pulverizing stages of B. vulgaris leaves.
Figure 1 Drying and pulverizing stages of B. vulgaris leaves.CC BY · PubMed Central
Figure 2 Extraction efficiency and phytochemical content obtained with different solvents. EE: extraction efficiency, TPC: Total phenolic content (mg GAE/g), BX: betaxanthin (mg/L), BC: betacyanin (mg/L).
Figure 2 Extraction efficiency and phytochemical content obtained with different solvents. EE: extraction efficiency, TPC: Total phenolic content (mg GAE/g), BX: betaxanthin (mg/L), BC: betacyanin (mg/L).CC BY · PubMed Central
Figure 3 LC–MS/MS chromatograms. Standard compounds (a), B. vulgaris extract (b).
Figure 3 LC–MS/MS chromatograms. Standard compounds (a), B. vulgaris extract (b).CC BY · PubMed Central
Figure 4 GC–MS chromatogram of B. vulgaris and the presence rates of essential oils.
Figure 4 GC–MS chromatogram of B. vulgaris and the presence rates of essential oils.CC BY · PubMed Central
Figure 5 MIC values and maximum inhibition zones of B. vulgaris extract. C. tropicalis (a), C. albicans (b), S. enteridis (c), S. aureus (d). M.E: metanol extract, W.E, water extract; C.E, chlorofom extract.
Figure 5 MIC values and maximum inhibition zones of B. vulgaris extract. C. tropicalis (a), C. albicans (b), S. enteridis (c), S. aureus (d). M.E: metanol extract, W.E, water extract; C.E, chlorofom extract.CC BY · PubMed Central
Figure 6 CAs induced by NaN3. MN (a), fragment (b), sticky chromosome (c), bridge (d), vagrant chromosome (e), nuclear bud (f).
Figure 6 CAs induced by NaN3. MN (a), fragment (b), sticky chromosome (c), bridge (d), vagrant chromosome (e), nuclear bud (f).CC BY · PubMed Central
Figure 7 Effects of B. vulgaris extract on α-amylase and α-glucosidase activity. B. vulgaris extract (mg/mL), Acorbase (µg/mL). α-AI: alpha amylase inhibition, α-GI: alpha glucosidase inhibition. Means shown with different letters(a–e) are statistically significant (p < 0.05).
Figure 7 Effects of B. vulgaris extract on α-amylase and α-glucosidase activity. B. vulgaris extract (mg/mL), Acorbase (µg/mL). α-AI: alpha amylase inhibition, α-GI: alpha glucosidase inhibition. Means shown with different letters(a–e) are statistically significant (p < 0.05).CC BY · PubMed Central
Figure 8 Molecular docking of α-glucosidase with p-coumaric acid (a), vannilin (b), hexahydrofarnesyl acetone (c), phytol (d).
Figure 8 Molecular docking of α-glucosidase with p-coumaric acid (a), vannilin (b), hexahydrofarnesyl acetone (c), phytol (d).CC BY · PubMed Central
Figure 9 Molecular docking of α-amylase with p-coumaric acid (a), vannilin (b), phytol (c), hexahydrofarnesyl acetone (d).
Figure 9 Molecular docking of α-amylase with p-coumaric acid (a), vannilin (b), phytol (c), hexahydrofarnesyl acetone (d).CC BY · PubMed Central

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Citations

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Metadata

Authors
Üst, Ö., Yalçin, E., Çavuşoğlu, K., & Özkan, B.
Venue
Scientific Reports
Publisher
Springer Science and Business Media LLC
Published
2024-03-29
Volume
14
Issue
1
ISSN
2045-2322
DOI
10.1038/s41598-024-58338-7
PMC
PMC10980731
Cited by
32
References
1
Language
en
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