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

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.

In Silico Molecular Docking Simulation of Chromolaena Odorata Phytoconstituents Against Matrix Metalloproteinase Proteins – 9 (MMP-9)

“…Figure 1 shows the best docked complex for phytol, ß-Caryophyllene and 3,3-Dimethyl-1,2,4-cyclopentanetrione. According to a study by Durhan and friends, phytol acts as their molecular docking studies for antibacterial activity which was found inside the A.lividus [9]. In their research paper, it was revealed that the phytol was capable to interact with protein aquaporin-z of bacteria with binding energy of -5.21 kcal/mol.…”

Phytochemical profile and biological activities of the essential oils in the aerial part and root of Saposhnikovia divaricata

“…The free radical scavenging capacity of VOA was generally higher than that of VOR. The high free radical scavenging potential of VOA might be due to its main components of olefins and ketones, including phytol, spathulenol, and neophytadiene, which were the effective free radical scavengers 35 – 38 . VOR had the capacity to suppress the influence of free radicals, might be connected with its certain antioxidant alkynes and olefins such as Panaxynol and β-Bisabolene, which were the main components of VOR, and able to prevent oxidative damage because of their reducing ability 29 , 39 .…”

Network pharmacology and molecular docking: combined computational approaches to explore the antihypertensive potential of Fabaceae species

“…Scoring functions were employed to evaluate and rank the poses produced throughout the docking procedure. These functions gauge the binding free energy or affinity between the ligand and receptor (Durhan et al 2022 ).…”