Li’s scholarly interests range from organic chemistry, biochemistry, medicinal chemistry to physical chemistry, computational chemistry, molecular biophysics and pharmacology. His research focuses on molecular recognition, with a strong application to structure-based computer-aided drug design. He combines molecular simulation, synthetic chemistry, X-ray protein crystallography, thermodynamic measurements, cellular techniques and in vivo animal models to explore molecular interactions, especially protein-ligand interactions, at molecular, cellular and organismal levels. His current working projects include both computational method development and drug design applications, for example: 1) pioneering development of a novel Multiple Ligand Simultaneous Docking (MLSD) strategy, with great potential for Fragment-Based Drug Design (FBDD); 2) design and discovery of drugs targeting the IL-6/STAT3 inflammatory and oncogenic pathway for targeted therapy; 3) design and discovery of drugs targeting epigenetic histone arginine methylation enzymes, especially PRMT5; 4) design and discovery of drugs targeting specific nAChR and ASIC1 subtypes for drug addiction and neurodegenerative diseases; 5) design and discovery of “chemical chaperone” drugs targeting F508 NBD1 misfolding intermediates for potential cystic fibrosis therapy
