Healthcare professionals often struggle to accurately determine which medications are contributing to a patient’s condition because medical records are incomplete or patients forget which drugs they’ve taken. As a result, important chemical substances affecting health sometimes go unnoticed.
In response to this challenge, a team of scientists at the University of California San Diego (UC San Diego) created an online reference library containing the chemical “fingerprints” of thousands of drugs, their breakdown products, and related compounds. The research was published in the journal Nature Communications.
The library, called the Global Natural Product Social Molecular Networking (GNPS) Drug Library, uses a highly precise method of molecular analysis to identify any chemical present in a biological sample. he researchers utilized a technology called mass spectrometry.
This instrument takes a molecule of a drug or its breakdown product and “shines” a beam of energy on it, causing the molecule to gain an electrical charge and become an ion. The instrument then uses a magnetic field to sort these charged molecules based on their exact weight. Lighter molecules travel quickly, while heavier molecules move slowly.
After sorting, the molecule is “fragmented” (i.e., broken down into small pieces). The unique arrangement and weight of these fragments create its distinct “chemical signature” or “fingerprint.”
The scientists collected these unique fingerprints for thousands of known drugs and created a public online database. Each fingerprint is linked to detailed information about what the drug is, what class it belongs to, and how it acts in the body.
When a doctor wants to see a patient’s complete history, they take a biological sample (blood, urine, breast milk, etc.). This sample is placed in the mass spectrometer. The system then uses a method called non-targeted metabolomics. This means it simultaneously compares thousands of unknown fingerprints obtained from the sample against the fingerprints in the library. This process instantly reveals every drug or chemical substance present in the patient’s body, including those not recorded in their medical history.
Testing the GNPS Drug Library on real samples confirmed its high accuracy and clinical significance. The study found that samples from individuals with inflammatory bowel disease or dental caries showed high levels of antibiotics, which fully corresponded to the therapeutic courses taken to treat these diseases, confirming the appropriateness of the treatment.
Furthermore, it was possible to uncover hidden links and co-medications: In samples from patients with HIV, traces of cardiovascular and psychiatric drugs were also found in addition to antiviral medications. This finding aligns with the observation that people living with HIV often have higher rates of heart disease and depression.
The scientists also discovered that exposure to certain drugs can alter the gut microbiome. In addition, the study identified geographical specificities: American participants (USA) had a greater quantity of medications detected in their bodies than European or Australian participants.
The researchers believe that this technology will be valuable for the development of personalized medicine and will help doctors optimize treatment.
