Protocol for predicting γ-tocotrienol and δ-tocotrienol binding to colorectal cancer-related proteins using Schrodinger's Maestro and Glide.

ABSTRACT: We present a protocol for predicting γ-tocotrienol (γT3) and δ-tocotrienol (δT3) binding to colorectal cancer-related proteins using Schrödinger's Maestro and Glide. The protocol describes protein preparation, ligand processing, and receptor grid generation, followed by docking simulations. It outputs binding affinities (kcal/mol) and interaction maps, with δT3 expected to bind slightly more strongly. This workflow includes checkpoints and troubleshooting, providing a reproducible framework suitable for users with intermediate to advanced molecular modeling experience.

SUBMITTER: Khalid AQ 

PROVIDER: S-EPMC12556182 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature