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Method establishment for upgrading chemical markers in pharmacopoeia to bioactive markers for biological standardization of traditional Chinese medicine.

ABSTRACT: Quality surveillance on authentication, safety and efficacy of proprietary Chinese medicines (pCm) are certainly the top priorities for the industries. Nowadays, the quality control system adopted is mainly chemical marker-oriented, concerning basically the correct use of raw material and safety issues, while the biological activities of the chemical marker(s) are seldom considered. Hence, there is an undefined relationship between the amount of chemical markers and the claimed pharmacological activities. In view of the need in identifying appropriate markers for biological standardization of pCm products, the present study aimed to establish a systematic methodology for verifying whether the chemical marker of a traditional Chinese medicine (TCM) listed in Chinese Pharmacopoeia could be upgraded to a bioactive marker with certain efficacy in treating a particular disease. Our proposed methodology included a series of work on extraction, quantification, literature search and in vivo pharmacological experiments, in which the water extractability, biological effects at theoretical dose and oral bioavailability of the candidate chemical markers were all taken into consideration. The feasibility and implication of this bioactive markers verification methodology were further elaborated. Our findings will serve as the foundation for further research and development of biological standardization of TCM.

SUBMITTER: Lau CB

PROVIDER: S-EPMC6544610 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature

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Method establishment for upgrading chemical markers in pharmacopoeia to bioactive markers for biological standardization of traditional Chinese medicine.

Lau Clara Bik-San CB Yue Grace Gar-Lee GG Lau Kit-Man KM Chan Yuk-Yu YY Shaw Pang-Chui PC Kwok Hin-Fai HF Wong Lok-Sze LS

Journal of traditional and complementary medicine 20180912 3

Quality surveillance on authentication, safety and efficacy of proprietary Chinese medicines (pCm) are certainly the top priorities for the industries. Nowadays, the quality control system adopted is mainly chemical marker-oriented, concerning basically the correct use of raw material and safety issues, while the biological activities of the chemical marker(s) are seldom considered. Hence, there is an undefined relationship between the amount of chemical markers and the claimed pharmacological a ...[more]

PMID: 31193936

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Project description:Compound xueshuantong capsule (CXC) is an oral traditional Chinese herbal formula (CHF) comprised of Panax notoginseng (PN), Radix astragali (RA), Salvia miltiorrhizae (SM), and Radix scrophulariaceae (RS). The present investigation was designed to explore the core bioactive components promoting blood circulation in CXC using high-performance liquid chromatography (HPLC) and animal studies. CXC samples were prepared with different proportions of the 4 herbs according to a four-factor, nine-level uniform design. CXC samples were assessed with HPLC, which identified 21 components. For the animal experiments, rats were soaked in ice water during the time interval between two adrenaline hydrochloride injections to reduce blood circulation. We assessed whole-blood viscosity (WBV), erythrocyte aggregation and red corpuscle electrophoresis indices (EAI and RCEI, respectively), plasma viscosity (PV), maximum platelet aggregation rate (MPAR), activated partial thromboplastin time (APTT), and prothrombin time (PT). Based on the hypothesis that CXC sample effects varied with differences in components, we performed grey relational analysis (GRA), principal component analysis (PCA), ridge regression (RR), and radial basis function (RBF) to evaluate the contribution of each identified component. Our results indicate that panaxytriol, ginsenoside Rb1, angoroside C, protocatechualdehyde, ginsenoside Rd, and calycosin-7-O-β-D-glucoside are the core bioactive components, and that they might play different roles in the alleviation of circulation dysfunction. Panaxytriol and ginsenoside Rb1 had close relevance to red blood cell (RBC) aggregation, angoroside C was related to platelet aggregation, protocatechualdehyde was involved in intrinsic clotting activity, ginsenoside Rd affected RBC deformability and plasma proteins, and calycosin-7-O-β-D-glucoside influenced extrinsic clotting activity. This study indicates that angoroside C, calycosin-7-O-β-D-glucoside, panaxytriol, and protocatechualdehyde may have novel therapeutic uses.

Project description:BACKGROUND:PubChem is a chemical information repository, consisting of three primary databases: Substance, Compound, and BioAssay. When individual data contributors submit chemical substance descriptions to Substance, the unique chemical structures are extracted and stored into Compound through an automated process called structure standardization. The present study describes the PubChem standardization approaches and analyzes them for their success rates, reasons that cause structures to be rejected, and modifications applied to structures during the standardization process. Furthermore, the PubChem standardization is compared to the structure normalization of the IUPAC International Chemical Identifier (InChI) software, as manifested by conversion of the InChI back into a chemical structure. RESULTS:The observed rejection rate for substances processed by PubChem standardization was 0.36%, which is predominantly attributed to structures with invalid atom valences that cannot be readily corrected without additional information from contributors. Of all structures that pass standardization, 44% are modified in the process, reducing the count of unique structures from 53,574,724 in substance to 45,808,881 in compound as identified by de-aromatized canonical isomeric SMILES. Even though the processing time is very low on average (only 0.4% of structures have individual standardization time above 0.1 s), total standardization time is completely dominated by edge cases: 90% of the time to standardize all structures in PubChem substance is spent on the 2.05% of structures with the highest individual standardization time. It is worth noting that 60% of the structures obtained from PubChem structure standardization are not identical to the chemical structure resulting from the InChI (primarily due to preferences for a different tautomeric form). CONCLUSIONS:Standardization of chemical structures is complicated by the diversity of chemical information and their representations approaches. The PubChem standardization is an effective and efficient tool to account for molecular diversity and to eliminate invalid/incomplete structures. Further development will concentrate on improved tautomer consideration and an expanded stereocenter definition. Modifications are difficult to thoroughly validate, with slight changes often affecting many thousands of structures and various edge cases. The PubChem structure standardization service is accessible as a public resource ( https://pubchem.ncbi.nlm.nih.gov/standardize ), and via programmatic interfaces.

Dataset Information

Method establishment for upgrading chemical markers in pharmacopoeia to bioactive markers for biological standardization of traditional Chinese medicine.

Publications

Method establishment for upgrading chemical markers in pharmacopoeia to bioactive markers for biological standardization of traditional Chinese medicine.

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