Multisolvent Similarity Measure of Chinese Herbal Medicine Ingredients for Cold–Hot Nature Identification

Abstract

Cold–hot nature theory is the core basic theory of traditional Chinese medicine (TCM). “Treating the hot syndrome with cold nature medicine and treating cold syndrome with hot nature medicine” indicates that correct classification of medical properties (cold or hot nature) of Chinese herbal medicines (CHMs) is an important basis for TCM treatment. In this study, we propose a novel multisolvent similarity measure retrieval scheme (MSSMRS) for discriminating CHMs as cold or hot. We explore a multisolvent distance metric learning algorithm to calculate similarity measure of CHM ingredients, and a retrieval scheme for nature identification. First, four solvents (chloroform, distilled water, absolute ethanol, and petroleum ether) are applied to extract ultraviolet (UV) spectrum data of CHM ingredients. Second, we study quantifying the similarity of CHM ingredients to fingerprint similarity. We explore a multisolvent distance metric learning (MSDML) algorithm to measure the similarity of CHM ingredients. MSDML can discover complementary characteristics of different solvent data sets through an optimization algorithm. Finally, a retrieval scheme is designed to analyze the relationship between the CHM ingredients and cold–hot nature. Extensive experimental results demonstrate that CHMs with similar compositions of substances have similar medicinal natures. Experimental evaluations based on the proposed retrieval scheme suggest the effectiveness of MSDML in the identification of the nature of CHMs.

Cold–hot nature identification based on GC similarity analysis of Chinese herbal medicine ingredients

“…2.1 TCM dataset 61 representative CHMs are analyzed in this study, of which 30 CHMs are 'cold' medicines and the others are 'hot' medicines. 13 All CHMs have been marked in the classical texts Chinese Materia Medica and Shen Nong's Herbal Classic. GC technology with the steam distillation method was used to obtain the characteristic information of the CHM ingredients.…”

“…According to the current research, the material composition of CHMs is the material basis of their cold-hot nature. 8,13 If the volatile oil ingredients of CHMs are similar, we can assume that their medicinal nature is similar. Hence, CHMs with similar gas chromatography ngerprints should have the same medicinal nature.…”

“…11,12 Therefore, researchers have explored identication of the cold-hot nature of CHMs using their chemical ngerprints. 13 Generally, discrimination of the cold-hot nature of CHMs consists of two parts: feature representation and nature classi-cation. Feature representation uses the original effects of the CHMs, metabolomics methods, molecular descriptors or ngerprint technology to extract the characteristics of the CHMs.…”

“…Our group studied multi-solvent ultraviolet ngerprints for cold-hot nature identication. 13 As mentioned above, the discrimination of the cold-hot nature of CHMs has been studied extensively. However, chemical ngerprint technology has not been studied in depth.…”

A Song of Ice and Fire: Cold and Hot Properties of Traditional Chinese Medicines

“…With the development of new techniques, more and more efforts have been made in recent years to characterize the cold and hot properties of TCMs. Those methods include but not limited to microcalorimetry (Chen Z. et al, 2015), monitoring of animal thermotropism behavior , cell temperature measurement (Yu et al, 2020), chemical space analysis (Fu et al, 2017), statistical pattern recognition , bioinformatics analysis and chemical structure analysis (Liang et al, 2013), multisolvent similarity measurement (Wei et al, 2019), gene expression profile (Li A. R. et al, 2020), metabolomics, and network pharmacology (Li et al, 2014;Xia et al, 2020). For example, based on the fact that the temperature of a living organism is directly related to energy production, Xiao et al established a method for assessment of the hot properties of Fuzi (the processed lateral root of Aconitum carmichaelii Debeaux) according to the biothermodynamics parameters such as bacterial growth rate and energy release (Chen Z. et al, 2015).…”