About Us

Our research interests encompass Structural Bioinformatics, Computer-Aided Drug Design, Molecular Modelling and Computational Biology, with a focus on understanding disease mechanisms and identifying novel therapeutic targets. We employ molecular docking, virtual screening, pharmacophore modelling, molecular dynamics simulations, free-energy calculations, protein-protein interaction analysis and emerging AI/ML approaches for interdisciplinary drug discovery. Our research spans cancer and protein kinase targets, including cyclin-dependent kinases (CDKs), as well as viral diseases such as dengue, chikungunya, HIV, HTLV and other emerging viral infections (DBT-BIC and DBT-NNP project). We also investigate bacterial and parasitic pathogens, antimicrobial resistance and neglected tropical diseases including leishmaniasis and filarial infections (DBT-Twin Project), along with human lifestyle-associated and neurological disorders, including skeletal fluorosis (CMRG project). In addition, systems biology, network pharmacology and multi-omics approaches are integrated for biomarker discovery, therapeutic target identification and understanding complex disease pathways. Through these multidisciplinary approaches, our laboratory aims to provide molecular-level insights into human diseases and infectious pathogens and contribute to the rational discovery and development of novel therapeutic strategies.