ABSTRACT
The quality of traditional Chinese medicine (TCM) is the lifeline for TCM industry. The development of artificial intelligence (AI) has provided new means for the quality management of Chinese medicinal materials (CMM). In this paper, we take the quality marker (Q-marker) as a breakthrough point, focused on the research strategy from chemical markers to Q-markers, picked up the characteristics of the Q-markers from the near infrared spectrum (NIRS), and explored the feasibility of establishing the NIRS assay based on Q-marker. After integrated the biological activity detection and artificial neural network algorithm, we try to establish the relationship between the spectral properties of NIRS and specific efficacy of the CMM. Finally, the bottlenecks will be solved that related to the transmission and traceability of quality attributes in the process of TCM production, quantity change, overall quality management and so on. This system is going to improve TCM quantity scientific and intelligent supervision, and promote the upgrading of traditional TCM industry.
ABSTRACT
In recent years, the research object of traditional Chinese medicine(TCM) analysis has not just been limited to the common analysis technology, but focused on the key relationship between chemical ingredients and traditional functions, including Chinese material medica (CMM) attributes, chemical substance and biological function. Near infrared spectroscopy (NIR) analysis technology, due to its unique advantages, has been developed rapidly in the field of pharmaceutical analysis, especially in the TCM analysis. NIRS can reflect the global chemical information comprehensively, and this holistic approach can be used for the identification and cluster analysis of CMM. On the other hand, inspiring by the concept of TCM quality markers (Q-markers), by means of the activity screening assay of the key components from the CMM, multiple bioactive components quantitation can be achieved by the NIRS combined with chemometrics. Taking the full advantage of the NIR technology, a simple and reliable method for the fast evaluation of the quality of TCMs can be provided. Therefore, the progress and trend of modern TCM quality evaluation by NIR are discussed and prospected in the present review.
ABSTRACT
A systematic analysis of conserved H-bonding patterns and tertiary structural motifs from 13 crystal structures was used to create a homology model for the human multicatalytic cytochrome P450, CYP24A1, involved in catabolism of 1alpha,25-dihydroxyvitamin D3. The substrate was docked in the active site and used to identify potential substrate contact residues in the B' helix, B'/C loop, F-helix and the beta-5 hairpin. Seven CYP24A1 mutants were created and studied by mammalian cell transfection and CYP24A1 activity assay. Mutants showed reduced metabolic rates and altered metabolite patterns compared to wild-type. We conclude that: Ile-131 positions substrate via A-ring and cis-triene contacts; Trp-134 and Gly-499 are determinants of substrate access; Leu-148 contacts the substrate side-chain; Met-246 is important in mediating regioselectivity. Our findings validate the new model of CYP24A1, which can now be used to predict structural modifications for rational vitamin D drug design.
