Natural products and their derivatives have long been recognized as a valuable source of therapeutic agents and they constitute a significant portion of currently approved drugs. Some of the challenges in the field of natural product research include early detection of ingredients of interest and dereplication of already known compounds in plant extracts. In an attempt to overcome these obstacles, we employ mass spectrometry-based molecular networking techniques for rapid identification of known metabolites and detection of related structures by organizing MS/MS spectra based on chemical similarity. The LC-MS/MS spectra of the plant fractions are acquired on a high-resolution Q-TOF instrument and analyzed using Global Natural Products Social Molecular Networking (GNPS) web-based platform. The molecular networks are visualized in Cytoscape software. In our lab, several plants were subjected to this analysis. In particular, molecular networking of Uvaria rufa (Annonaceae), revealed the presence of acetogenins and polyoxygenated cyclohexene derivatives. Compounds of the acetogenin class are known for their strong cytotoxic activity and have been proposed as anticancer drug leads. Current research efforts are focused on isolation and structure elucidation of new compounds, followed by bioactivity testing, with the goal of finding novel bioactive lead structures.
Dr. Aleksandra Gurgul is a PhD candidate in the Pharmacognosy program at the University of Illinois at Chicago, USA. She received her Bachelor and Master’s Degrees in Biology at Jagiellonian University in Poland. Her current research in Prof. Chun-Tao Che’s Lab focuses on the isolation and structure elucidation of phytochemicals using state-of-the-art chromatographic and spectroscopic techniques, as well as biological evaluation of natural products.