iSGTW Feature - Proofing an ancient wisdom: medicinal herbs meet grid technology

Feature - Proofing an ancient wisdom: medicinal herbs meet grid technology


What will the meeting of ancient wisdom with hi-tech science reveal about the disease-fighting activity of Thailand's medicinal herbs?
Images courtesy of ThaiGrid

Medicinal herbs have been part of Thailand's way of life since ancient times. This is especially true in remote rural areas, where drugs are expensive and ancient wisdom still has an effect on people's lives. Now, thanks to the efforts of Thai researchers, this wisdom is meeting the hi-tech world.

"Thailand has a large number of medicinal herbs, and many drugs are produced based on medicinal herbs," reveals Chak Sangma of the Cheminformatics Research Unit at Kasetsart University, Thailand.

"However, many of these drugs are not tested at the chemical level. Hence, it is not very certain which drugs contain which chemical substances, and how they actually cure disease."

Searching for molecular secrets

To improve this situation, Chak and his team are creating a one-stop-shop: a grid-powered portal where Thai researchers can have centralized access to both the molecular structure of medicinal herbs and molecular docking software. Chak's database currently contains more than 100,000 3D molecular structures.

"Using molecular docking we can see how well a potential drug molecule can 'dock' to a disease enzyme, so we can select the most effective drugs without costly experiments," says Chak.

This drug design portal, created by a team from Kasetsart University and available through the Thai National Grid Center, allows researchers to screen the molecular structures of substances found in medicinal herbs for their ability to dock with and disable disease-causing proteins.
Image courtesy of ThaiGrid

Such screening requires huge computing power. For this, Chak and his
team rely on ThaiGrid, provided by the Thai National Grid Center. "With
the power of ThaiGrid, the work we do is finished much faster," says
Chak. "This allows more extensive study of the active substances."

Access enables a new level of research

Chak
and his team are also working with the Thai National Grid Center to
build a virtual screening portal, so that researchers can directly
experiment with molecules from the database using the power of
ThaiGrid. So far, more than 30 positive substances have been found, and
further tests are being conducted in the experimental lab to verify the
results.

"By providing access to this data and computing power
through the portal, we can help drive medicinal herb research to
another level," says Chak. "I hope this scientific approach to
medicinal herb-based drug design will be widely adopted in Thailand,
and will lead to safer, more cost-effective and better drugs for Thai
people. We hope to make life for poor people or people in remote rural
areas a little bit better."

- Putchong Uthayopas, ThaiGrid

The
Thai National Grid Center is a national excellence center under the
Software Industry Promotion Agency (SIPA), Ministry of Information and
Communication Technology, Thailand. ThaiGrid consists of more than 1000
processor cores from 16 sites around Thailand, including a 4.3
Teraflops system that acts as a main server.