Simulation modeling helps predict drug compounds that could inhibit the virus
Writer: Blair Fannin, 979-845-2259, b-fannin@tamu.edu
Contact: Dr. Sandun Fernando, 979-845-9793, sfernando@tamu.edu
COLLEGE STATION – After millions of sequence scans, a group of scientists led by a Texas A&M AgriLife researcher say they are “one step closer” to finding a cure for the Zika virus.
Dr. Sandun Fernando and three other scientists,have been modeling and testing a series of ligands, or molecules, that attach themselves to the Zika virus protein. Identifying these molecules will help scientists match potential drug compounds that could be developed to help inhibit Zika virus once contracted.
Currently, there is no cure for Zika virus. The research has been published in Molecular Biotechnology Journal. To view the journal article, visit http://bit.ly/2cUaY4B.
Fernando, an agricultural and biological engineer at Texas A&M University in College Station, and his research colleagues, including Dr. Daniel Ruzek, Veterinary Research Institute, Brno, Czech Republic, have identified three potential ligands that could be used to fight Zika utilizing a complex modeling system Fernando uses in his bioenergy fuel cell work.
Fernando’s research is close to his heart. One of Fernando’s relatives back home in Sri Lanka died from contracting Dengue, another mosquito-borne disease. That heartbreaking event has fueled Fernando’s interest in this work in addition to the many crossover applications he has found that compliment his bioenergy and fuel cell research.
The 3-D modeling system is a simulation program used in Fernando’s enzymatic fuel cell research. He found the technology complementary in that it helps screen potential ligands that might “stick” to the Zika virus protein.
Through millions of algorithms and high computational power at Texas A&M, the models can discover potential ligands or drug molecules that can interact and possibly fit inside the Zika protein envelope and inhibit the virus.
However, working with the actual “crystallized” versions of the virus is to come, he said. This would involve bringing in the expertise of a virologist and other scientific expertise out of his area.
“Right now, after conducting this research, we need other collaborators,” he said. “Through this modeling, countless hours, days, weeks or months of laboratory work could be saved since molecular dynamic simulations allow us to look at exactly what happens at the active site when these ligands are introduced – like looking through a microscope.”
He said it has taken them eight months of research to get comfortable with the algorithm and processes.
“We can complete one simulation in about two to four weeks, whereas if this was conducted in a laboratory it would take considerably more time and money. Our next steps will be trying out new structures of Zika virus strains recently identified in Science and Nature journals.”
Fernando is also seeking collaborations to test the methods on extremely dangerous viruses such as Ebola, Marburg and others.
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