Why in the News?

The Ministry of Science and Technology has announced the development of PathGennie, a new open-source computational software that can significantly speed up drug discovery by accurately simulating drug–protein unbinding, a crucial step in understanding drug efficacy and safety.

What is PathGennie?

• PathGennie is an open-source computational framework designed to simulate rare molecular events, especially the unbinding of drugs from protein targets.
• It helps in predicting drug residence time, a key parameter that determines how long a drug remains effective inside the body.
• It avoids artificial distortions commonly introduced in conventional simulation methods.

Developed by

• Scientists at the S. N. Bose National Centre for Basic Sciences, Kolkata.

Aim of PathGennie

• To overcome the limitations of traditional molecular dynamics simulations, which struggle to capture slow and rare molecular transitions.
• To generate physically accurate pathways for drug–protein interactions.
• To reduce computational time and cost without compromising accuracy.

Applications

• Predicts accurate drug unbinding pathways and residence times
  • Example: Imatinib with Abl kinase
• Improves understanding of protein–ligand kinetics for better drug design
• Applicable beyond drug discovery in: Chemical reactions, Catalysis, Phase transitions and Molecular self-assembly

Prelims Pointers

• PathGennie is open-source and computational in nature
• Focuses on drug unbinding, not just binding
• Helps estimate drug residence time, a key pharmacological parameter
• Avoids artificial bias unlike conventional simulation techniques
• Developed in India under the Ministry of Science and Technology

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