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Identification of Broad-Spectrum MMP Inhibitors by Virtual Screening
Aleix Gimeno1,2, Doretta Cuffaro3, Elisa Nuti3
1Research Group in Cheminformatics & Nutrition, Departament de Bioquímica i Biotecnologia, Campus de Sescelades, Universitat Rovira i Virgili, 43007 Tarragona, Catalonia, Spain.
Abstract:
Matrix metalloproteinases (MMPs) are the family of proteases that are mainly responsible for degrading extracellular matrix (ECM) components. In the skin, the overexpression of MMPs as a result of ultraviolet radiation triggers an imbalance in the ECM turnover in a process called photoaging, which ultimately results in skin wrinkling and premature skin ageing. Therefore, the inhibition of different enzymes of the MMP family at a topical level could have positive implications for photoaging. Considering that the MMP catalytic region is mostly conserved across different enzymes of the MMP family, in this study we aimed to design a virtual screening (VS) workflow to identify broad-spectrum MMP inhibitors that can be used to delay the development of photoaging. Our in silico approach was validated in vitro with 20 VS hits from the Specs library that were not only structurally different from one another but also from known MMP inhibitors. In this bioactivity assay, 18 of the 20 compounds inhibit at least one of the assayed MMPs at 100 μM (with 5 of them showing around 50% inhibition in all the tested MMPs at this concentration). Finally, this VS was used to identify natural products that have the potential to act as broad-spectrum MMP inhibitors and be used as a treatment for photoaging.
Insights
Researchers developed a virtual screening method to find broad-spectrum matrix metalloproteinase (MMP) inhibitors. This approach successfully identified compounds that could combat skin photoaging by targeting MMPs.
Area of Science:
- Dermatology
- Biochemistry
- Computational Chemistry
Background:
- Matrix metalloproteinases (MMPs) degrade extracellular matrix (ECM) components.
- Overexpressed MMPs due to UV radiation cause photoaging, leading to skin wrinkling.
- Topical MMP inhibition offers a potential strategy to mitigate photoaging.
Purpose of the Study:
- To design a virtual screening (VS) workflow for identifying broad-spectrum MMP inhibitors.
- To discover novel compounds for delaying photoaging.
- To explore natural products as potential MMP inhibitors for cosmetic applications.
Main Methods:
- Utilized a virtual screening (VS) workflow targeting conserved MMP catalytic regions.
- Validated in silico findings through in vitro bioactivity assays.
- Screened 20 structurally diverse compounds from the Specs library.
Main Results:
- 18 out of 20 screened compounds inhibited at least one target MMP at 100 μM.
- Five compounds demonstrated approximately 50% inhibition across all tested MMPs.
- The VS approach successfully identified potential broad-spectrum MMP inhibitors.
Conclusions:
- The developed VS workflow is effective in identifying broad-spectrum MMP inhibitors.
- Identified compounds show promise for topical application in anti-photoaging treatments.
- This strategy can be applied to discover natural products for combating skin aging.
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