Targeting Matrix Metalloproteinase-1 Inhibitory Potential of Musa paradisiaca Leaf Bioactives for Tissue Regenerative Applications

Abstract

The bioactive substances found in Musa paradisiaca leaves have long been known to have potential medical uses, especially in tissue regeneration and extracellular matrix preservation. This work used both in vitro and in silico methods to measure the MMP-1 inhibitory potential of bioactive chemicals obtained from MP leaves. Using Electrospray Ionisation Liquid Chromatography-Mass Spectrometry (ESI-LC-MS), phytochemical profiling was carried out to screen for and identify bioactive components in Musa paradisiaca leaf extracts. The MMP-1 protein target and the identified compounds' chemical structures were ready for computational analysis. To ascertain the pharmacokinetic viability of the chosen compounds, drug-likeness and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) characteristics were assessed. The chemical interactions between the bioactive compounds and MMP-1 were examined using Chemical-Protein Network Analysis, which revealed Caffeic Acid Phenethyl Ester (CAPE) to be a promising drug with inhibitory potential. High-affinity binding interactions between CAPE and the catalytic region of MMP-1 were discovered by molecular docking experiments. Additionally, a molecular dynamics simulation was run for 50 ns. According to the results, CAPE has a potent MMP-1 inhibitory effect, indicating that it may be used as a natural medicinal agent for tissue regeneration and anti-collagenolytic purposes. Future in vivo and clinical studies to confirm the effectiveness of MP leaf-derived chemicals in modifying MMP-1 activity can be built upon this combined biochemical and computational approach. The findings open the door for the identification of new phytochemicals as potential treatments for tissue engineering and matrix metalloproteinase inhibition.