article · In Silico Research in Biomedicine
With the rapid global increase in type 2 diabetes, natural α-amylase inhibitors offer a promising strategy for glycemic control. This study aimed to evaluate, through in silico approaches, the inhibitory potential of compounds isolated from the roots of Phyllanthus amarus, as well as their pharmacokinetic and toxicological profiles. The isolated compounds were subjected to molecular docking (PyRx) against α-amylase (PDB ID: 1OSE). Their pharmacokinetic and toxicological properties were further assessed using SwissADME and pkCSM. Prodelphinidin A2 3′-gallate (CID: 14,521,014) exhibited the strongest binding affinity (−11.1 kcal/mol), suggesting marked inhibitory potential. However, epicatechin (CID: 72,276), with a slightly lower affinity (−9.0 kcal/mol), emerged as the most promising candidate owing to its optimal balance of enzymatic affinity, favorable pharmacokinetic properties, and low predicted toxicity. Phyllanthus amarus roots constitute a valuable source of natural α-amylase inhibitors and may serve as a foundation for the development of novel antidiabetic agents. Further validation through molecular dynamics simulations, in vitro enzymatic assays, and in vivo studies is warranted to substantiate these findings.
This page summarises published work. The authoritative version sits with the publisher.
DOI: 10.1016/j.insi.2025.100061
Is something wrong with this record? Report it or request removal.
Discussion
Have you built on this work, tried to replicate it, or seen it applied in practice? Share what you know. Verified researchers and MARATTO™ domain experts can open a discussion, and any member can reply. Contributions are reviewed before they appear.
No discussion yet. Open the first thread.
New to MARATTO™? Create a free account.
