Insights into mechanism of pyrido[2,3-d]pyrimidines as DYRK1A inhibitors based on molecular dynamic simulations.

DYRK1A is characterized by the early development and regulation of neuronal proliferation, and its over expression gives rise to neurological abnormalities. As the promising DYRK1A inhibitors, the binding mechanism between DYRK1A and pyrido[2,3-d]pyrimidines derivatives at molecular level are still veiled. In this article, it was achieved to get the structural insights into pyrido[2,3-d]pyrimidines derivatives as DYRK1A inhibitors by means of comprehensive computational approaches involving molecular docking, molecular dynamics simulation, free energy calculation, and energy decomposition analysis.

Study on the active mechanism of β-secretase inhibitors by molecular simulations.

The proteolytic enzyme β-secretase (BACE-1) is one of potential drug targets for treating Alzheimers's disease. First, the reliable and accurate models of three-dimensional quantitative structure-activity relationship for the BACE-1 inhibitors were established, and the several important structural factors that mainly influence the inhibitory activity were obtained. Second, the results of molecular docking presented the binding mode between BACE-1 and its inhibitors, and molecular dynamic simulations provided the details of the receptor-ligand interactions.

An application of wavelet moments to the similarity analysis of three-dimensional fingerprint spectra obtained by high-performance liquid chromatography coupled with diode array detector.

More and more the three-dimensional (3D) fingerprint spectra, which can be obtained by high performance liquid chromatography coupled with diode array detector (HPLC-DAD), are applied to the analysis of drugs and foods. A novel approach to the similarity analysis of traditional Chinese medicines (TCMs) was proposed based on the digital image processing using 3D HPLC-DAD fingerprint spectra. As the one of shape features of digital grayscale image, wavelet moments were employed to extract the shape features from the grayscale images of 3D fingerprint spectra of different Coptis chinensis samples, and used to the similarity analysis of these samples.

A simple approach to quantitative analysis using three-dimensional spectra based on selected Zernike moments.

A very simple approach to quantitative analysis is proposed based on the technology of digital image processing using three-dimensional (3D) spectra obtained by high-performance liquid chromatography coupled with a diode array detector (HPLC-DAD). As the region-based shape features of a grayscale image, Zernike moments with inherently invariance property were employed to establish the linear quantitative models. This approach was applied to the quantitative analysis of three compounds in mixed samples using 3D HPLC-DAD spectra, and three linear models were obtained, respectively.