Ensemble learning framework to find potential small molecule inhibitors against NS3 serine protease
Dr. Sourav Chatterjee (Department of Chemistry) and Dr. Rintu Kutum (Faculty Fellow, Department of Computer Science, Ashoka University) are leading a research initiative to develop computationally driven antiviral therapeutics against mosquito-borne flaviviruses such as Zika, Dengue, Yellow Fever, and West Nile viruses.
At the core of this study is the NS3 protein, a multifunctional enzyme that, with the NS2B cofactor, functions as a serine protease essential for viral replication. Disrupting this protease’s activity is lethal to the virus, making it a critical target for drug development.
To identify potential inhibitors, the researchers are developing a computational framework that integrates machine learning and deep learning-based algorithms to screen small molecule libraries. This approach aims to discover active and allosteric site inhibitors of the NS3 serine protease, offering a pathway toward broad-spectrum antiviral therapeutics against dengue and related flavivirus infections.
