Novel Activators of the Transcription Factor PPARγ for Beef Quality through Molecular Modeling

Tropical beef has low marbling and variable intramuscular lipids, making the meat appear between dry and juicy due to the lack of intramuscular fat. The objective of this work is to obtain the 3D structure of bovine PPARγ and discover new compounds that activate it. The target sequence used showed high sequence identity with the human PPARγ protein model. Virtual screening and molecular docking identified compounds that activate human PPARγ. The docking parameters were validated through ROC curve and redocking, and a virtual screening resulted in 274 compounds for further research. After applying filters, 12 compounds showed better affinity with PPARγ and lower toxicity compared with the reference ligand. Compound 3 and Compound 4 showed favorable interactions with PPARγ in molecular dynamics simulations, raising expectations for the discovery of new activators.