InsiliCoil: An Integrated Software Suite for Coiled Coil Design, Prediction, and Therapeutic Engineering.

Area of Science:

• Biochemistry
• Synthetic Biology
• Computational Biology

Background:

• Helical protein-protein interactions (PPIs) are crucial for biological processes but challenging to design.
• Coiled coils (CCs) are key helical structures with applications in synthetic biology and as therapeutic targets.

Purpose of the Study:

• To introduce InsiliCoil, a unified software suite for predictive modeling, inhibitor discovery, and orthogonal interactome design.
• To provide tools for controlling helix-mediated PPIs for therapeutic and synthetic biology applications.

Main Methods:

• InsiliCoil integrates predictive modeling with tools like isCAN for inhibitor discovery and CCIS for orthogonal network design.
• The suite includes utilities for heptad detection, scanning, constraint analysis, and visualization.

Main Results:

• InsiliCoil reliably identifies validated inhibitors and interactomes, validated against experimental data.
• The software offers significantly faster throughput compared to structure-based methods.

Conclusions:

• InsiliCoil provides a user-friendly platform for rational design and engineering of helix-mediated PPIs.
• The software accelerates therapeutic discovery and the development of programmable biological systems.