Cytochrome P450 2A6 (CYP2A6) substrate database constitute a potential class of disease related molecules as well as therapeutic molecules, primarily expressed in liver and lungs. The prediction of CYP2A6-related metabolism is of great interest. In this study, a docking protocol was presented which made use of poses of known substrate to help guide the configurational search and to rank predicted poses of test substrates. As a result, a 68% success rate was obtained. Predicting ideal configurations of compound would make significant impact on screening potential substrate, as the predicted bound conformations of 3 Tanshinone IIa (CYP2A6 substrate) analogues revealed differences among them and the inappropriate characteristic to be selected as substrates which was confirmed experimently.

PRODAN derivatives would be a potential probe molecules. The hydrogen bond effects in PRODAN derivatives on excited state in methanol solvent have some significance to explain their dynamic experiments. In this paper, we have presented a theoretical investigation into the influence of hydrogen bonding on the structural and spectral properties of PRODAN derivative (1a) and methanol complexes using time dependent density functional theory. The focused work is the structures and vibrational spectra of PRODAN derivative (1a) hydrogen bonding compounds in methanol solvent. It was observed that the distances of hydrogen bonding between derivative and methanol molecule in complexes shortened in the $S_1$ state. The results suggested that the behavior and effect of hydrogen bonds increased in the excited proceed. In addition, the IR vibrational spectra of PRODAN-1a-MeOH complex occurred shift in the $S_1$ state. As a consequence, the hydrogen bonding of PRODAN derivative (1a) could play a role in the geometries and electronic spectra in excited state.

A novel biochemical sensor based on molecular imprinted technology was built through electropolymerization. One of the keystones of the technology is the discovery and application of new conductive polymer. Herein, a new conductive ferrocenyl chalcone derivative: [1-Oxo-3-(3-thienyl)-2-propen-1-yl] ferrocene (OTPylFc) was synthesized and characterized by nuclear magnetic resonance (NMR) and finally adopted in the technology. The OTPylFc and pyrrole mixture was eletropolymerized in this work and showed satisfying result in improving current peaks. The linear relationship was 1.729× 10$^{-6}$ M to 6.916 × 10$^{-4}$ M. It is believed that the structure and their conductive analogs formed co-polymers would have a promising prospect in future research.