In silico mapping of flavonoid compounds for cancer therapies
December 2022
Oswaldo Cruz Foundation (Fiocruz), Eusébio, Brazil
Flavonoids are a class of natural products widely available in medicinal and dietary plants. Their pharmacological use has shown the potential to reduce the risk of different types of cancer, among other prevalent diseases. Their molecular scaffold inhibits the PD-1/PD-L1 axis, an important pathway related to the adaptive immune resistance of cancer cells already targeted for developing new cancer immunotherapy. Here, the researchers aimed to computationally predict the binding mode of flavonoid molecules with PD-1 and/or PD-L1 proteins using unbiased computational methodologies such as blind docking and supervised molecular dynamics simulation. The molecular interactions and dynamics of these predicted poses of protein-flavonoid complexes were further analysed through multiple molecular dynamics simulations. The results introduced unprecedented information on flavonoid interaction and dynamics when complexed with PD-1 checkpoint pathway proteins, and can pave the road for developing new flavonoid derivatives with selective anticancer activity.
In silico mapping of the dynamic interactions and structure-activity relationship of flavonoid compounds against the immune checkpoint programmed-cell death 1 pathway
João Hermínio Martins Da Silva
Added on: 04-25-2023
[1] https://www.frontiersin.org/articles/10.3389/fddsv.2022.1032587/full
