Assessment of antimicrobial and enzymes inhibition effects of Allium kastambulense with in silico studies: Analysis of its phenolic compounds and flavonoid contents

Abstract

Type 2 diabetes and obesity-related metabolic diseases have been treated with traditional medicinal plants for centuries. In this study, the effects of Allium kastambulense plant extracts on different enzyme activities were investigated, and the results were added as graphics and tables after calculating. This study aimed to identify and quantify the phenolic composition of Allium kastambulense Bosse and determine the anti-lipase, anti-urease, anti-melanogenesis, antidiabetic, anti-alzheimer, and antibacterial properties. IC50 results for all enzymes were obtained between 0.55 and 138 µg/mL, and this plant inhibited HMG_CoA R and tyrosinase enzymes more with IC50 values of 0.55 and 59.17 µg/mL, respectively. The interactions of active compounds showing activity against different enzymes were examined with molecular docking studies. The most active compound 3, (rosmarinic acid) has −10.90 kcal/mol binding energy value against HMG_CoA R, and also the potential structure compound 2, (+catechin), which has activity against α-amylase, α-glycosidase, and lipase enzymes, was –8.30, −8.40 and −9.70 kcal/mol, respectively. Finally, antimicrobial effects, total phenolic, and flavonoid content, determined with its higher total phenolic (22.63 mg GAE/g extract) and flavonoid (6.41 mgQE/g extract) contents and main chemical compounds of this plant were gentisic acid, (+) catechin, and rosmarinic acid, respectively.

Keywords

• Allium kastambulense
• Phenolic compound
• Antimicrobial
• Enzyme inhibition
• Molecular docking