Comparative binding mechanisms of SND1 with MTDH and small-molecule inhibitors: Insights from molecular dynamics simulation and free energy calculation

Key Points

• To investigate the binding mechanisms of SND1 and MTDH, as well as small-molecule inhibitors.
• Conducted molecular dynamics simulations to model protein interactions.
• Performed free energy calculations to quantify binding affinities.
• Analyzed atomic-level details of the binding mechanisms.
• Identified key interactions that stabilize the SND1-MTDH complex.
• Revealed how small molecules inhibit the binding effectively.
• Provided insights into potential therapeutic targets in cancer treatments.