Reverse docking of immunosuppressants to identify multi-target anti-cancer mechanisms.

Background:

Immunosuppressants, such as cyclosporine, tacrolimus, and sirolimus, have well-established clinical roles in preventing organ transplant rejection and treating autoimmune diseases. However, recent studies suggest that some immunosuppressants might interact with pathways involved in cancer progression, including apoptosis, cell proliferation, and angiogenesis. While traditional docking focuses on how one ligand binds to a known target, reverse docking flips this logic—screening a single compound against a library of potential protein targets.

Rationale:

Cancer is a multifactorial disease, often involving multiple dysregulated pathways. Most current therapies target a single protein or pathway, which may lead to resistance or limited efficacy. By identifying multiple anti-cancer targets of immunosuppressants, this research aims to propose these drugs as multi-target agents that may enhance treatment outcomes when used alone or in combination therapies.

Objectives:

1. Primary Objective:To identify potential cancer-related protein targets for selected immunosuppressants using reverse molecular docking techniques.