BSI Seminar Social - "Development of Catalysts and Drug Molecules: Insights from Computational Studies"

Title: Development of Catalysts and Drug Molecules: Insights from Computational Studies

By: Rajeev Prabhakar, Ph.D.

Professor, Department of Chemistry

University of Miami, Coral Gables, FL 33146

Abstract:

The selective oxidation and hydrolysis of molecules by bio-inspired metal-based catalysts is required in a wide range of biological, industrial, and environmental applications. Despite the impressive advances made in the field, the ultimate goal of designing efficient synthetic analogues of metalloproteins for these reactions is still elusive. The existing analogues include both peptidic (short peptides, three-stranded coiled coils and four-helix bundles) and non-peptidic (metal complexes) compounds. However, due to their structural simplicity, they are significantly less efficient than natural enzymes. The development of the next generation of analogues will require a deeper understanding and fusion of diverse chemical factors that influence activities of both natural and synthetic catalysts. They include catalyst-substrate complexation, non-covalent interactions, and the electronic nature of the metal ion and ligand environment. We have employed a plethora of computational techniques to investigate their roles in the functioning of several mono- and binuclear metalloproteins and their synthetic analogues. Furthermore, we have been applying these approaches to develop lead drug molecules for neurological disorders and cancers.

Short Bio:

Rajeev Prabhakar, Ph.D., is a Professor of Chemistry at the University of Miami, where he has been on the faculty since 2006. He received his Ph.D. from Stockholm University in 2003 and completed postdoctoral training at Emory University. His research uses computational chemistry, often together with experimental collaborators, to understand how enzymes and bio-inspired catalysts work. A major focus is the design of artificial metalloenzymes for breaking down peptides, organophosphates and plastic pollutants. He also studies protein aggregation related to Alzheimer's disease and reactions in confined molecular environments. He has extensively published articles in peer reviewed journals and book chapters. His research has been supported by funding from the National Science Foundation and the Florida Department of Health. His honors include the Wiley Young Investigator Award and visiting professorships in Japan (JSPS) and Spain. He serves as Associate Editor of Frontiers in Chemistry and has organized multiple conferences and symposia.

The seminar will take place in person on Friday, October 9, 2026, from 11:30 AM to 1:00 PM in ZEB 150, MMC Campus.

Light refreshments and snacks will be provided from 11:30 AM to noon, followed by the Seminar at 12:00 PM.

Students, please bring your OneCard.