| Alkyl-N-substituted carbamates and carbonates are the substrate inhibitors of pancreatic Cholesterol Esterase (CEase). The main objective of this study was to identify through Quantum-Mechanical Quantitative Structure Activity Relationships (QSAR): chemical structures that influence CEase Inhibition. QSAR models were developed using AMPAC and CODESSA. The QSAR so developed was used to accurately predict the Ki for BADM a commonly used biomedical and commercial polymerization monomer. In this study, the QSAR failed to correlate the experimental and calculated Ki values for BADGE (an epoxy resin) supporting the need for a carbonyl (C=O) function for CEase inhibition. The descriptors in the correlation equation can be used to show which structural components may contribute to CEase inhibition. As a corollary to the studies, TOXSYSRTM was also used to determine whether there are other side effects associated with the structures of BADM which are altered using the above mentioned semi-empirical computer programs. |
