Potential anti-obesity effect of saponin metabolites from adzuki beans: A computational approach.
Ashaimaa Y MoussaAbdullah AlanziJinhai LuoSookja Kim ChungBaojun XuPublished in: Food science & nutrition (2024)
In contrast to its widespread traditional and popular culinary use to reduce weight, Vigna angularis (adzuki beans) was not subjected to sufficient scientific scrutiny. Particularly, its saponins whose role was never investigated before to unveil the beans' antidiabetic and anti-obesity effects. Four vital pancreatic and intestinal carbohydrate enzymes were selected to assess the potency of the triterpenoidal saponins of V. angularis to bind and activate these proteins through high-precision molecular modeling and dynamics mechanisms with accurate molecular mechanics Generalized Born Surface Area (MMGBSA) energy calculations; thus, recognizing their anti-obesity potential. Our results showed that adzukisaponin VI and adzukisaponin IV were the best compounds in the α -amylase and α -glucosidase enzymatic grooves, respectively. Adzukisaponin VI and angulasaponin C were the best fitting in the N-termini of sucrase-isomaltose (SI) enzyme, and angulasaponin C was the best scoring compound in maltase-glucoamylase C-termini. All of them outperformed the standard drug acarbose. These compounds in their protein complexes were selected to undergo molecular simulations of the drug-bound protein compared to the apo-protein through 100 ns, which confirmed the consistency of binding to the key amino acid residues in the four enzyme pockets with the least propensity of unfolding. Detailed analysis is given of the different polar and hydrophobic binding interactions of docked compounds. While maltase-adzukisaponin VI complex scored the lowest MMGBSA free energy of -67.77 Kcal/mol, α-amylase complex with angulasaponin B revealed the free binding energy of -74.18 Kcal/mol with a dominance of van der Waals energy (ΔEVDW) and the least change from the start to the end of the simulation time. This study will direct researchers to the significance of isolating the pure adzuki saponin components to conduct future in vitro and in vivo experimental works and even clinical trials.
Keyphrases
- amino acid
- weight loss
- insulin resistance
- metabolic syndrome
- weight gain
- clinical trial
- type diabetes
- high fat diet induced
- binding protein
- protein protein
- molecular dynamics
- body mass index
- magnetic resonance
- randomized controlled trial
- ms ms
- computed tomography
- physical activity
- small molecule
- dna binding
- adipose tissue
- magnetic resonance imaging
- skeletal muscle
- molecular dynamics simulations
- nitric oxide
- density functional theory
- monte carlo
- room temperature
- mass spectrometry
- risk assessment
- virtual reality