The focus of my research is the non-classical actions of vitamin D and its action in regulating the immune system. Numerous epidemiological studies show that adequate amounts of vitamin D seem to be preventative in cancer, heart disease, and many autoimmune diseases. While it is acknowledged that many cells in the immune system use vitamin D, the exact mechanism by which vitamin D modulates immunity is unknown and will be the focus of my research.
My research is focused on the synthesis and characterization of bidentate indolyl and pyrrolyl based ligands for transition metal coordination. These resulting metal complexes will be used as catalysts for a variety of transformations mainly hyrdroamination and polymerization of olefins.
With the wide range of bidentate ligands reported in literature that incorporate oxygen, nitrogen and phosphorus donors, and the recent interest in pyrrolide-imine ligands, it is surprising that indolyl and pyrrolyl moieties are still underutilized ligands in inorganic chemistry particularly for the main group metals. The potential utility of chelating ligands incorporating pyrrolyl or indolyl substituents can be appreciated by comparison of tri(pyrrolyl)methane to similar triamidoamine, and triamido ligands. The triamidoamine and triamido ligands have similar electronic and coordination properties but differ significantly in charge, π-donating ability, and bridging ability compared to tri(pyrrolyl)methane. The nitrogen lone pair that remains upon N→M σ-donation is involved in the aromatic π system of the heterocycle and is less available for N→M π-donation or for bridging two metal centers. Despite these advantages, there is little chemistry of chelating ligands containing pyrrolyl or indolyl substituents aside from the extensive chemistry of porphyrins, porphyrinogens and other macrocycles.
My research focuses on computational applications to real chemical systems of interest. Included in his current research interests are the highly accurate descriptions of the electronic structures of small- to moderate-sized molecules and molecular ions, the application of the hybrid quantum/molecular mechanics (QM/MM) to the large-sized system, and Quantitative Structure-Activity Relationship (QSAR). Current research programs include: (i) using accurate and ultrahigh accurate multi-reference methods to investigate potential energy surfaces of smaller molecules as well as the low-lying excited states, and using ab initio methods to predict molecular properties as well as electronic structures of mid-sized molecules. The undergoing projects focus on systems like transitional metal carbide/oxide, dioxirane and its derivatives, and fullerenes; (ii) using hybrid quantum mechanics/molecular mechanic methods or the molecular mechanic methods to investigate reactions in aqueous solutions and on the surfaces; (iii) using statistical methods (combined with computational methods) to investigate the QSAR for agrochemicals.
I am currently involved in several areas of research. Following the principals of green chemistry, we are trying to develop alternative reaction conditions for traditional organic reactions. For example, we are using hot, pressurized water (subcritical water) to both solvate and catalyze a reaction that traditionally is done in organic solvents with catalysts that require subsequent disposal.
Finding a targeted drug to fight cancer with limited side effects would be a magic bullet in the fight against cancer versus the shotgun approach of traditional chemotherapeutics. In my research, we are targeting the histone deacetylase enzyme. This enzyme is involved in regulating gene expression in cells and could be one of the mechanisms that “goes wrong” in a cancer cell. We are investigating simple, easy to synthesize compounds and testing their ability to inhibit this enzyme, thus restoring the cell’s natural regulation process.