ArticleCurrent topics in medicinal chemistry2025
Discovery of MMP1 Inhibitors from Dandelion using Molecular Simulation and Bioactivity Test.
Article in Current topics in medicinal chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
backgroundMMP1 (matrix metallopeptidase 1) plays a significant role in the degradation of collagen fibres within the extracellular matrix, and has been linked to a multitude of biological processes, including rheumatoid arthritis, osteoarthritis, periodontal disease, and tumor invasion.
objectiveIn order to discover inhibitors of MMP1 that originate from the phytochemicals of the dandelion (
methodsThe herbal constituents of the dandelion were retrieved from the HERB database. A multifaceted approach including molecular docking, MMP1 enzyme assays, and molecular dynamics simulations was used to identify potential MMP1 inhibitors among the chemical compounds present in the dandelion.
resultsA total of 61 chemical constituents of the dandelion were collated from the HERB database. A potential MMP1 inhibitor was identified through a combination of molecular docking and an MMP1 enzyme bioactivity assay. Cichoric acid demonstrated pronounced inhibitory activity against MMP1, with an IC
conclusionThe integration of molecular modeling and bioactivity testing proved an effective method for the rapid discovery of targeted small molecule inhibitors. Cichoric acid demonstrated potent MMP1 inhibitory activity and thus represented a promising candidate for further development.
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