Homology Modeling and Structural Docking Analysis on a Human BDNF Gene by Using Computational Algorithms

This project studies the human Brain‑Derived Neurotrophic Factor (BDNF) using computer methods. BDNF is key for neuronal plasticity, synaptic transmission, and also shows up in cancer pathways, so knowing its three‑dimensional shape is important for designing drugs. First, we examine the protein sequence to calculate physicochemical properties such as charge, polarity, solubility, stability, and the Grand Average of Hydropathicity (GRAVY) index. Next, we predict BDNF’s tertiary structure with homology modeling and validate the secondary structure to see the distribution of α‑helices and β‑sheets. Then we perform virtual screening and molecular docking using tools like PyRx to find potential therapeutic compounds. We test ligands such as IND24, Congo red, and Neoamphimedine

and record their binding affinities to the modeled BDNF receptor. Finally, we add a protein‑protein interaction network analysis to map the signaling cascades linked to BDNF. This computational workflow gives a clear path for studying neurotrophin dynamics and supports the design of new small‑molecule modulators.

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