Integrating of in silico and in vitro approaches to determine biological activities of abelmoschus esculentus’s seeds

Abstract

The purpose of this study was to examine the antioxidant, anti-urease, and anticholinesterase properties of extracts from plant seeds, as well as their toxicity on normal cells. In addition, the goal of this work was to use an in silico and in vitro method to evaluate the biological activity and mechanism of action of A. esculentus. DPPH (2,2-diphenyl-1-picrylhydrazyl), CUPRAC (Cupric ion reducing antioxidant capacity), and FRAP (Ferric reducing antioxidant power) techniques were used to examine the antioxidant properties of plant extracts. The extracts' anticholinesterase, anti-urease, and cytotoxic activity were determined using the Ellman, Indophenol, and MTT techniques, respectively. Computer algorithms were used to estimate ADMET and molecular docking techniques for compounds in plant. When the antioxidant activity results were examined, it was determined that water (IC50:0.313 mg/mL) and ethanol (IC50:0.314 mg/mL) extract showed DPPH activities close to each other. It was determined that the water (7.780mM FeSO4/mg extract, 1.106 mM troloxE/mg extract) extract showed higher activity than the ethanol (3.420 mM FeSO4/mg extract, 0.343 mM troloxE/mg extract) extract in FRAP and CUPRAC experiments. Considering the enzyme inhibition results, it was determined that the water extract showed the highest anti-urease activity, while the ethanol extract showed the highest anticholinesterase activity. It was also determined that both extracts had no toxic effect on normal cell lines (L-929). Based on pkCSM values, procyanidin B1 and procyanidin B2 compounds have a low volume of distribution, whereas rutin and quercetin compounds have a high volume of distribution (VDss). Not all compounds were predicted to have mutagenic and hepatotoxicity effects. In terms of score and ligand efficiency, procyanidin B1, procyanidin B2, quercetin, and rutin compounds appear to be superior to the reference. The chemicals quercetin and procyanidin B2 are thought to be key players in the pathophysiology of oxidative stress. In this study, the fact that the seeds’ extracts have biological activity and have no toxic effects on normal cell lines suggests that the seeds can be used medicinally and nutritionally in the future.