Prediction of Radix Astragali Immunomodulatory Effect of CD80 Expression from Chromatograms by Quantitative Pattern-Activity Relationship.
The current use of a single chemical component as the representative quality control marker of herbal food supplement is inadequate. In this CD80-Quantitative-Pattern-Activity-Relationship (QPAR) study, we built a bioactivity predictive model that can be applicable for complex mixtures. Through integrating the chemical fingerprinting profiles of the immunomodulating herbRadix Astragali(RA) extracts, and their related biological data of immunological marker CD80 expression on dendritic cells, a chemometric model using the Elastic Net Partial Least Square (EN-PLS) algorithm was established. The EN-PLS algorithm increased the biological predictive capability with lower value of RMSEP (11.66) and higher values ofRp2(0.55) when compared to the standard PLS model. This CD80-QPAR platform provides a useful predictive model for unknown RA extract's bioactivities using the chemical fingerprint inputs. Furthermore, this bioactivity prediction platform facilitates identification of key bioactivity-related chemical components within complex mixtures for future drug discovery and understanding of the batch-to-batch consistency for quality clinical trials.
Department of Health Technology and Informatics, The Hong Kong Polytechnic University, Hung Hom, Hong Kong.
Michelle Chun-Har
MC
Ng
Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Hung Hom, Hong Kong.
Tsui-Yan
TY
Lau
Department of Health Technology and Informatics, The Hong Kong Polytechnic University, Hung Hom, Hong Kong.
Kei
K
Fan
School of Mathematics and Statistics, Central South University, Changsha 410083, China.
Qing-Song
QS
Xu
School of Information Technologies, The University of Sydney, Lidcombe, NSW, Australia.
Josiah
0000-0003-3371-8628
J
Poon
School of Information Technologies, The University of Sydney, Lidcombe, NSW, Australia.
Simon K
0000-0003-2726-9109
SK
Poon
Faculty of Health, University of Technology Sydney, Ultimo, NSW, Australia.
Mary K
MK
Lam
Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Hung Hom, Hong Kong.
Foo-Tim
0000-0003-3707-1040
FT
Chau
School of Health and Biomedical Sciences, RMIT University, Melbourne, VIC, Australia.
Daniel Man-Yuen
0000-0002-1319-2473
DM
Sze
D027885:Astragalus propinquus; D018122:B7-1 Antigen / Q000096:biosynthesis* / Q000737:chemistry; D002460:Cell Line; D003713:Dendritic Cells / Q000187:drug effects; D055808:Drug Discovery; D004365:Drugs, Chinese Herbal / Q000008:administration & dosage* / Q000737:chemistry; D005786:Gene Expression Regulation / Q000187:drug effects; D006801:Humans; D007155:Immunologic Factors / Q000008:administration & dosage* / Q000737:chemistry; D010936:Plant Extracts / Q000008:administration & dosage* / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship
D018122:B7-1 Antigen; D004365:Drugs, Chinese Herbal; D007155:Immunologic Factors; D010936:Plant Extracts; C027492:Huang Qi