TNF-α is a key driver of inflammation and contains a validated small-molecule pocket suitable for modulation. Bromelain, a cysteine protease with known anti-inflammatory effects, forms stabilizing interactions with several phytochemicals, enhancing its biological activity. This project aims to identify phytochemical-derived small molecules with dual binding to TNF-α and bromelain. Using SeeSAR for structure-based docking and HYDE scoring, and infiniSee for chemical-space exploration, selected phytochemicals and their analogues will be screened against the TNF-α pocket and bromelain’s active site. Compounds showing favourable binding to both targets may support complementary anti-inflammatory actions: direct TNF-α modulation and bromelain-assisted stability or co-delivery. The project will generate a shortlist of dual-acting candidates for future experimental validation.
Fatahiya intends to achieve the following milestones:
- In the first three months, the milestone is target preparation & seed docking.
- The second milestone is chemical space exploration & dual binding analysis.
- In the final three months is to refinement, validation and final hit selection.