Our pursuit for innovation is driven by creativity and the courage to test new ideas and propose novel hypotheses for experimental testing.

Our Research Areas

Integral membrane proteins (IMPs) represent an important class of therapeutic targets as ~60-70% of drugs in the market modulate different types of IMPs including ion channels and GPCRs. Due to the innate flexible nature of IMPs and their distinct functional states, resolving the complete structures of these proteins still remains a challenge. Therefore, a number of physiological processes about their structural plasticity, ligand interactions, activation and signalling process of IMPs remain largely unclear.

Our team employs an innovative combination of sophisticated computational methods to address this knowledge gap in IMPs such as cannabinoid receptors (CBRs)–class A GPCR targets for cannabinoids–, transmembrane 16 (TMEM16) proteins, and immune checkpoint receptors, which are of pathophysiological importance in humans. We build accurate atomistic models of IMPs under physiological membrane-embedded environment and probe their dynamics and molecular recognition processes. We mainly focus on understanding polypharmacology of cannabinoids towards different cannabinoid receptors, calcium-mediated ion channeling and lipid scambling in Anactomin family of proteins, protein-protein interactions driving inter organelle communication and immunosuppression.

Probing the structures, dynamics and ligand-interactions of integral membrane proteins

Designing novel small molecule therapeutics

As the quest for new drugs is an expensive and time consuming process, it is important to constantly reform the drug discovery pipeline with novel technologies. Our team specializes in computational design of novel small molecule drugs against human diseases including cancers, neurodegeneration and coronavirus infection. Our approach focusses on unravelling intricate molecular mechanisms behind pathogeneses of diseases, and using these insights to guide drug design and discovery.

We use a rich tool chest of advanced computational methods, coupled with state-of-the-art high performance computing and virtual reality technologies to design drugs in silico and then validate them in vitro. ArGan'sLab is keen on taking our small molecules from bench to bedside.

Developing new computational tools for bio-innovation

Computational tools play a crucial role in various biochemical researches that drive scientific discoveries. Our team is focussed on developing automation pipelines and new computational codes to support molecular design, simulation and analyses. Our interests are centred on building our own in-house python-based programs, artificial intelligence-based predictive methods, and next-generation interactive virtual reality toolkits to create a platform for bio-innovation.