Abstract
We aimed to identify and evaluate natural organosulfur compounds (OSCs) from the genus
Allium
as potent dual inhibitors of α-amylase and α-glucosidase via a set of molecular simulations and in-vitro analysis. We reported that all OSCs fall under the acceptable scores of Lipinski’s rules and desirable ADME parameters. In-silico screening revealed that OSCs strongly interacted with α-amylase and α-glucosidase crystal structures. Our in-vitro studies with four OSCs having best ΔG-scores demonstrated that alliin, S-allyl-L-cysteine (SAC), N-acetylcysteine (NAC), and S-ethyl-L-cysteine (SEC) exhibit a marked in-vitro inhibition of α-amylase activity, whereas, γ-glutamylcysteine (GGC), SEC, alliin, and SAC potentially inhibited the in-vitro α-glucosidase activity. Our enzyme kinetics studies depicted that the selected OSCs competitively inhibited the α-amylase and α-glucosidase activity. In conclusion, this initial in-silico and the in-vitro report demonstrates the drug-likeness and ADME indices of OSCs and identifies alliin, SAC, NAC, SEC, and GGC as potential dual inhibitors of α-amylase and α-glucosidase.