The potential chemical composition of three herbs in SM was obtained from the website of Chinese herbal ingredients online. Because these sites are updated at different rates and with different emphases, the composition and genetic targets of the same herbal medicine are not consistent across databases. For example, the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP),21 (link) the most commonly used database in network pharmacology and is the only database that provides oral bioavailability (OB) and drug-likeness (DL), but the database only contains nearly 500 herbs. Traditional Chinese Medicine integrative database (TCMID)22 (link) records the largest variety of herbs among all databases (containing 8159 herbs); however, it records limited information on herb targets. The Encyclopedia of Traditional Chinese Medicine (ETCM)23 (link) includes standardized information on commonly used herbal medicines, however it only collects 402 herbs. A Bioinformatics Analysis Tool for Molecular mechanism of Traditional Chinese Medicine (BATMAN-TCM) database,24 (link) although not comprehensive in recording herbs, has very comprehensive information on chemical composition-related targets, and only provides a relatively small number of herbal components. The above four databases are the most widely used databases for herbal and chemical composition information. Based on the characteristics of these databases, we optimized the search strategy in order to expect comprehensive and accurate information on drug components and related targets.
We used OB ≥ 30% and DL ≥ 0.18 as screening conditions in TCMSP for initial screening of drug ingredients. DL is a qualitative concept used in drug design for an estimate on how “drug-like” a prospective compound is, which helps to optimize pharmacokinetic and pharmaceutical properties, such as solubility and chemical stability.25 (link) OB indicates the percentage of an oral dose of unchanged drug that reaches the body’s circulation, and a high OB is often a key indicator for determining the properties of a biologically active molecule as a therapeutic agent.26 (link) Ingredients not recorded in TCMSP were screened using the SwissADME database for favorable gastrointestinal absorption and high DL values.27 (link) In addition, we found that certain ingredients, although not meeting the conditions of OB < 30% and DL < 0.18, have broad pharmacological activity or are known to be major components in SM (such as Ligustrazine,28 (link) Retinol,29 (link) etc.) and therefore should also be added as potential active ingredients in SM. The TCMSP database, the BATMAN database and Swiss Target Prediction30 (link) were collectively used as potential targets for predicting components, and the names of relevant targets were standardized through the UniProt database.31 (link)
We used OB ≥ 30% and DL ≥ 0.18 as screening conditions in TCMSP for initial screening of drug ingredients. DL is a qualitative concept used in drug design for an estimate on how “drug-like” a prospective compound is, which helps to optimize pharmacokinetic and pharmaceutical properties, such as solubility and chemical stability.25 (link) OB indicates the percentage of an oral dose of unchanged drug that reaches the body’s circulation, and a high OB is often a key indicator for determining the properties of a biologically active molecule as a therapeutic agent.26 (link) Ingredients not recorded in TCMSP were screened using the SwissADME database for favorable gastrointestinal absorption and high DL values.27 (link) In addition, we found that certain ingredients, although not meeting the conditions of OB < 30% and DL < 0.18, have broad pharmacological activity or are known to be major components in SM (such as Ligustrazine,28 (link) Retinol,29 (link) etc.) and therefore should also be added as potential active ingredients in SM. The TCMSP database, the BATMAN database and Swiss Target Prediction30 (link) were collectively used as potential targets for predicting components, and the names of relevant targets were standardized through the UniProt database.31 (link)
