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Molecular docking assisted biological functions and phytochemical screening of Amaranthus lividus L. extract

Durhan, Burhan, Yalçın, Emine, Çavuşoğlu, Kültiğin, Acar, Ali·2022·Scientific Reports
DOI 10.1038/s41598-022-08421-8PMC PMC8918320
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Abstract

In this study, the phytochemical content of Amaranthus lividus extract and its multi-biological activities were investigated. Total protein, phenol, flavonoid, saponin and condensed tannin contents were determined for phytochemical analysis. In addition, GC–MS and HPLC analyzes were carried out for the determination of the active components of the extract. In determining the multi-biological activities, radical scavenging, anti-mutagenic, anti-proliferative and anti-microbial activities of the extract were investigated. GC–MS analysis revealed that the leaf extract of A. lividus contains phytol and β-sitosterol as major compounds and the presence of gallic acid, caffeic acid, quercetin, vanillin and kaemferol compounds were determined with HPLC analysis. The radical scavenging effect of A. lividus extract was determined as 75.6% against 2,2-diphenyl-1-picrylhydrazyl and 85.2% against superoxide. In anti-bacterial studies, it was determined that A.lividus extract formed different inhibition zones against all tested bacteria. The highest inhibition zone was 14.3 ± 0.7 mm against Bacillus subtilis . In addition, the anti-microbial activity of the extract was demonstrated by molecular docking studies of the binding of gallic acid and phytol to aquaporin and arginase enzyme of bacteria, and the mechanism of anti-microbial activity was explained. A. lividus extract, which provided a 68.59–33.13% reduction in the formation of chromosomal aberrations such as unequal distribution of chromatin, micronucleus formation, fragment, sticky chromosome, bridge and vagrant chromosome, exhibited a strong anti-mutagenic effect. A. lividus extract has a reducing effect on the number of dividing cells and exhibits an anti-proliferative effect of 25.7% compared to the control group. The antiproliferative mechanism of action was investigated by molecular docking and it was determined that the gallic acid and phytol in the extract decreased proliferation by interacting with telomerase. As a result, A.lividus extract consumed as food is a potential natural anti-microbial, anti-oxidant, anti-mutagenic and anti-proliferative source with its rich phytochemical content.

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Figure 1 The amount of extractable substance, total phenolic, flavonoid, condensed tannin and saponin contents of A. lividus extract in different solvents. Each analysis was repeated three times and average values are given.
Figure 1 The amount of extractable substance, total phenolic, flavonoid, condensed tannin and saponin contents of A. lividus extract in different solvents. Each analysis was repeated three times and average values are given.CC BY · PubMed Central
Figure 2 GC–MS and HPLC spectrum of A. lividus extract. C14H30: tetradecane, C10H20: cyclodecane, C17H36: heptadecane, C20H40O: phytol, C18H54O9Si9: oktademetilcyclolononasiloxane, C29H50O: β-cytosterol.
Figure 2 GC–MS and HPLC spectrum of A. lividus extract. C14H30: tetradecane, C10H20: cyclodecane, C17H36: heptadecane, C20H40O: phytol, C18H54O9Si9: oktademetilcyclolononasiloxane, C29H50O: β-cytosterol.CC BY · PubMed Central
Figure 3 Radical scavenging activity of A. lividus leaf extract.
Figure 3 Radical scavenging activity of A. lividus leaf extract.CC BY · PubMed Central
Figure 4 Potential molecular interactions, binding affinities and potential molecular interactions of gallic acid and phytol with aquaporin. (a) Aquaporin-phytol complex, (b) aquaporin-gallic acid complex.
Figure 4 Potential molecular interactions, binding affinities and potential molecular interactions of gallic acid and phytol with aquaporin. (a) Aquaporin-phytol complex, (b) aquaporin-gallic acid complex.CC BY · PubMed Central
Figure 5 Potential molecular interactions, binding affinities and potential molecular interactions of gallic acid and phytol with arginase. (a) Arginase-phytol complex, (b) arginase-gallic acid complex.
Figure 5 Potential molecular interactions, binding affinities and potential molecular interactions of gallic acid and phytol with arginase. (a) Arginase-phytol complex, (b) arginase-gallic acid complex.CC BY · PubMed Central
Figure 6 Molecular docking of gallic acid and phytol with telomerase. (a) Telomerase-phytol complex, (b) telomerase-gallic acid complex.
Figure 6 Molecular docking of gallic acid and phytol with telomerase. (a) Telomerase-phytol complex, (b) telomerase-gallic acid complex.CC BY · PubMed Central
Figure 7 Genotoxicity induced by NaN3 and anti-mutagenic effects of A. lividus extract. (a) MN, (b) fragment, (c) vagrant chromosome, (d) sticky chromosome, (e) bridge, (f) unequal distribution of chromatin.
Figure 7 Genotoxicity induced by NaN3 and anti-mutagenic effects of A. lividus extract. (a) MN, (b) fragment, (c) vagrant chromosome, (d) sticky chromosome, (e) bridge, (f) unequal distribution of chromatin.CC BY · PubMed Central

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Metadata

Authors
Durhan, B., Yalçın, E., Çavuşoğlu, K., & Acar, A.
Venue
Scientific Reports
Publisher
Springer Science and Business Media LLC
Published
2022-03-12
Volume
12
Issue
1
ISSN
2045-2322
DOI
10.1038/s41598-022-08421-8
PMC
PMC8918320
Cited by
50
References
1
Language
en
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