Computational Evaluation of the Anti-Obesity Potential of Phytochemicals Isolated from Kodo Millets Using Molecular Docking

DOI

10.2991/978-94-6239-821-4_7How to use a DOI?

Keywords

Kodo millet (Paspalum scrobiculatum L.); Phytochemicals; Functional food; Molecular docking; Hypercholesterolemia; Nutraceuticals

Abstract

Kodo millet (Paspalum scrobiculatum L.) is a rich source of bioactive phytochemicals with potential anti-obesity and antihypercholesterolemic properties. LC–MS/MS analysis identified major phenolic acids and flavonoids, including hydroxybenzoic acid, ferulic acid, luteolin, apigenin, quercetin, and glycosylated flavones. Lipinski's Rule of Five, ADME properties calculate using SwissADME. Docking analysis was carry out against pancreatic triacylglycerol lipase (PTL) and HMG-CoA reductase using CB-Dock2, with photochemicals of kodo millets Atorvastatin and Orlistat used as positive controls. Apigenin exhibited the strongest binding affinity toward PTL (−9.3 kcal/mol), compared with the Orlistat (−5.7 kcal/mol) it indicates that the compound showed good anti lipase activity, while luteolin showed the highest affinity for HMG-CoA reductase (−9.7 kcal/mol), exceeding Atorvastatin (−8.2 kcal/mol), this speculated that it has excellent anticholesterol controlling capacity. The strong hydrogen-bonding and hydrophobic interactions observed suggest stable ligand–protein complexes. These findings indicate that Kodo millet phytochemicals possess significant potential to regulate lipid metabolism and may provide as promising functional food ingredients or nutraceutical candidates for the management of obesity and hypercholesterolemia. Further in vivo and clinical validation is crucial to establish the formulation of anti-obesity drug.

Copyright

© 2026 The Author(s)

Open Access

Open Access This chapter is licensed under the terms of the Creative Commons Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/), which permits any noncommercial use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license and indicate if changes were made.

Download article (PDF)

TY  - CONF
AU  - G. T. Aishwarya
AU  - B. Nidhi Shree
AU  - N. Sneha
AU  - G. Dhanalakshmi
PY  - 2026
DA  - 2026/10/31
TI  - Computational Evaluation of the Anti-Obesity Potential of Phytochemicals Isolated from Kodo Millets Using Molecular Docking
BT  - Proceedings of the International Conference on Information Systems Design And Intelligent Applications (ICISDA 2026)
PB  - Atlantis Press
SP  - 66
EP  - 75
SN  - 1951-6851
UR  - https://doi.org/10.2991/978-94-6239-821-4_7
DO  - 10.2991/978-94-6239-821-4_7
ID  - Aishwarya2026
ER  -