Vol. 10, Issue 4, Part D (2024)

Matrix metalloproteinase-1 (MMP1) is responsible for the development and spread of oral cancer as a result of ECM degradation. The current work investigates the binding affinity of MMP1 (Molecular Modelling Environment) and phytocompounds from finger millet, which are believed to be potential MMP1 inhibitors, using molecular docking analyses. A total of fifteen bioactive compounds were docked, and their binding energies as well as key interactions with residues within MMP1 were assessed. Such compounds included Kaempferol (-8.9 kcal/mol), Chlorogenic Acid (-8.8 kcal/mol), and Taxifolin (-8.6 kcal/mol) where potent affinities were induced at residues LEU-181, ALA-182, and GLU-219 critical for the activity of MMP1. Hydroxyl and carboxyl groups formed hydrogen bonds that enhanced the stability of these association. This study supports the use of phytochemicals from finger millet as natural inhibitors of MMP1, which may help in management of oral cancer. Coupled with their naturally occurring attributes, which include low toxicity, safety, and environmental friendliness, it makes them fit for use as functional foods, nutraceuticals or adjunctive therapies. However, it is important that further in vitro, in vivo, and molecular dynamics studies be done to confirm these outcomes and for their higher performance in clinical situations.