In Silico Evaluation and 25 ns Molecular Dynamics Simulation of Human Hsp70-Curcumin Complex

Heat Shock Protein 70 (Hsp70) is a crucial molecular chaperone overexpressed in various malignancies, rendering it an attractive therapeutic target in cancer computational biology. In this study, we established an integrated Computer-Aided Drug Design (CADD) and Molecular Dynamics (MD) simulation pipeline to evaluate the binding affinity, structural stability, and interaction kinetics of Curcumin against Human Hsp70 (PDB ID: 7GYI). Molecular docking via AutoDock Vina yielded a strong binding affinity of -7.132 kcal/mol within the ATP-binding domain. Subsequent 25 ns MD simulations executed in GROMACS under physiological conditions demonstrated high conformational stability, with trajectory analysis confirming system convergence at ~15 ns (mean RMSD ~0.28 nm) and preserved compactness (Rg ~2.21 nm). This open-source technical manuscript provides structural insights into Hsp70 inhibition for oncology therapeutics.