Protein-ligand Interactions Case Study

Research Objectives

Protein-ligand interactions are necessary prerequisites for signal transduction, immunoreaction, and gene regulation. The client provided molecule A and the protein structure (Amyloid-β (Aβ) is a 39-42 residue protein produced by the cleavage of the amyloid precursor protein (APP)). CD ComputaBio was contracted to perform the molecular dynamic (MD) simulation to study the interactions of Aβ pentamer with molecule A.

Results

All molecular dynamics (MD) simulations were performed using AMBER14 program with ff99SB force field and explicit solvent model under periodic boundary conditions. After MD simulation, we analyzed the trajectory based on our PyMOL platform.

Protein-ligand interaction studies are important for understanding the mechanisms of biological regulation, and they provide a theoretical basis for the design and discovery of new drug targets. If you have service needs for protein-ligand interaction studies, please feel free to contact us.

CD ComputaBio provides you with comprehensive services, including but not limited to:

• Protein-Small Molecule Docking Service
• Molecule Docking Service
• Protein-protein Docking Service

• Tubulin Polymerization Inhibitor Design