Open Access
Madeswaran Arumugam,
Brahmasundari Shanmugavel,
Abstract
The objective of this study was to investigate the α-amylase inhibitory activity of certain commercially available terpenoids using in silico docking studies. In this perspective, terpenoids like Abietane, Artemisinin, Carvone, Cucurbitane, Ferruginol, Lupeol, Nerolidol, Retinol, Sabinene, and Zingiberene were selected. Glibenclamide, a well-known antidiabetic drug was used as the standard. In silico
docking studies were carried out using AutoDock 4.2, based on the Lamarckian genetic algorithm as the working principle. The results showed that all the selected terpenoids showed binding energy ranging between -8.18 kcal/mol to -4.20 kcal/mol when compared with that of the standard (-7.20 kcal/mol). Inhibition constant (1.01 µM to 317.9 µM) and intermolecular energy (-9.67 kcal/mol to – 5.07 kcal/mol) of the terpenoids also coincide with the binding energy. In computational evaluation the selected terpenoids exhibited tight binding interactions prevailing with α-amylase target than the standard. From the selected terpenoids, Curcurbitane, Lupeol and Ferruginol were showed excellent α-amylase inhibitory activity because of its structural properties. Hence, these compounds could be considered as therapeutic agents to prevent or slow down the development of diabetes mellitus. Further research is required to explore the detailed mechanism of action of the above said compounds which might provide a definite therapeutic edge.
Keywords: Diabetes mellitus, α-amylase, Binding energy, Inhibition constant, molecular interactions
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Research & Reviews : Journal of Computational Biology
| Volume | |
| Received | September 23, 2021 |
| Accepted | November 21, 2021 |
| Published | March 28, 2024 |