n Silico Molecular Docking, Protein-Ligand Interaction Profiling, and Binding Free Energy Calculation

This structural bioinformatics study focuses on investigating the binding affinities and molecular interaction dynamics between target therapeutic proteins and candidate small-molecule ligands. Receptor structures retrieved from the Protein Data Bank (PDB) underwent structural curation, protonation, and energy minimization.

Molecular docking simulations were conducted using AutoDock Vina / Glide to evaluate binding poses and energy scoring functions (kcal/mol). High-resolution 2D and 3D interaction diagrams were generated via PyMOL and Discovery Studio to map crucial hydrogen bonds, hydrophobic interactions, and salt bridges. The computational framework facilitates rational lead optimization and virtual screening workflows.