COMPUTATIONAL CHEMISTRY, CHEMOMETRICS, AND SINGLE X-RAY CRYSTALLOGRAPHY

Our research group is dedicated to the design and synthesis of naturally occurring compounds and their derivatives, bridging the gap between organic chemistry, computational methods, and biological applications. The group focuses on using synthetic organic chemistry to develop small molecule probes as tools for biological studies and to discover lead compounds with potential therapeutic applications. Additionally, the team employs computational modelling and molecular dynamic simulations to better understand biological targets and improve the design of bioactive molecules. Single X-ray crystallography is employed to understand the complex structures of organic and inorganic molecules and visualise their interactions with ligands. This multidisciplinary approach aims to contribute not only to medicinal chemistry but also to the broader advancement of organic and inorganic chemistry as a cornerstone of drug discovery and biomedical research.