Scientists developed a new open-access database with information on drug candidates and the process of metabolization of the drugs by the body, which could help accelerate the repurposing of old drugs as new treatments.
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There is a pressing necessity for highly effective treatments for numerous conditions, including COVID-19, malaria, and cancer. However, the process of creating new drugs is expensive, time-consuming, and often results in failed treatments. Dubbed NICEdrug.ch and reported recently in eLife, the database may help speed up the process by assisting researchers to identify prospective, prevailing drugs that can be repurposed for these diseases.
By finding a way to improve how we discover and design new drugs, we could reduce the time and costs involved in the drug-development process.”
Homa Mohammadi Peyhani, Study Lead Author and Postdoctoral Researcher, Laboratory of Computational Systems Biotechnology, École Polytechnique Fédérale de Lausanne
Peyhani and team developed the NICEdrug.ch database containing information on 250,000 potential drug molecules. The database contains an elaborate analysis of the drugs’ structures, the enzymes targeted, how likely are they altered by human metabolism, and their potential side effects.
The researchers proved that by using their database, it is possible to accurately foretell the behavior of drug-enzyme pairs around 70% of the time and that it was 100% accurate for half of the pairs tested.
The researchers later applied the system to look for drugs that can be repurposed for high cholesterol, cancer, malaria, and COVID-19. Their search provided certain clues on how researchers would mitigate the toxic side effects of the cancer drug 5-fluorouracil. They also found that shikimate 3-phosphate can be used as a potential drug to treat the liver stage of malaria with lesser side effects.
The researchers also identified more than 1,300 potential anti-COVID-19 drugs, including some that are already safely in use to treat various other conditions. Additional research is now needed to validate whether these drugs can be repurposed for the disease.
The scientists have made the NICEdrug.ch database an open-access resource, ensuring availability for others. Along with helping to identify new purposes for existing drugs, the system might also help researchers make out why some drugs cause deleterious side effects and find out ways to mitigate them or inspect alternative drugs.
Our hope is that scientists and decision makers in the pharmaceutical industry alike can use this unique database to better inform their research and clinical decisions—saving time, money, and ultimately lives.”
Vassily Hatzimanikatis, Study Senior Author and Associate Professor, Chemical Engineering and Bioengineering, École Polytechnique Fédérale de Lausanne
Peyhani, H. M., et al. (2021) NICEdrug.ch, a workflow for rational drug design and systems-level analysis of drug metabolism. eLife. doi.org/10.7554/eLife.65543.