Computational Drug Discovery for Salla Disease with AlphaFold2, MD Simulations and GOLD

Sialin is a transmembrane protein responsible for sialic acid transport out of the lysosome, and mutations such as R39C in Salla disease can lead to pathological accumulation due to protein misfolding or transport deficiencies. In this webinar, we will explore an innovative molecular modeling approach aimed at identifying pharmacological chaperones—small molecules designed to bind near the R39C mutation site to restore proper trafficking and function of sialin. Using AlphaFold2 for structural prediction, molecular dynamics (MD) simulations for stability analysis, and BIOVIA Discovery Studio Simulation and GOLD for molecular docking, we screened and identified promising candidate molecules that could rescue sialin function. This pioneering in silico strategy paves the way for the development of targeted therapeutics for misfolded proteins, offering new hope for Salla disease and related disorders.

Whether you are a computational biologist, medicinal chemist, or drug development researcher, don’t miss the opportunity to learn how combining novel AI models with computational modeling can accelerate breakthroughs in drug discovery.

Webinar highlights:

• Learn how combining AlphaFold2 with molecular dynamics and docking methods are reshaping early-stage drug design.
• Discover how cutting-edge computational drug discovery techniques is accelerating the search for therapeutic candidates for rare diseases.
• See how in silico approaches are opening new possibilities for targeting misfolded proteins.