Virtual human puts HIV drug to test

Mar 07, 2008

Harnessing the power of supercomputing, ‘grid’ technology and using a so-called ‘virtual physiological human’ (VPH), European researchers have simulated how well an HIV drug blocks a key protein in the lethal virus. The days of trial and error could be numbered.

Thanks to the power of supercomputing, scientists in the UK have shown an early example of the virtual physiological human in action. Carried out earlier this year, the method could pave the way to personalised drug treatment, such as for HIV patients developing resistance to their current regimes.

The human body is too complex to replicate using a single computer or even several computers strapped together. To fully simulate our inner workings, the VPH has to link networks of computers nation- and worldwide. With all this power assembled, scientists can then carry out studies of "supercomputing" proportions, such as the effects of a drug at the organ, tissue, cell and even molecular levels.

A team from University College London (UCL) in the UK ran simulations to predict how strongly the HIV-inhibiting drug saquinavir would bind to three versions of a viral protein called HIV-1 protease. The protein is used by the virus to propagate itself and, in mutated forms, associated with resistance to the antiretroviral saquinavir. The results are published in the Journal of the American Chemical Society.

Saquinavir is just one of a number of drugs designed to block HIV-1 protease. Currently, doctors have no way to match the drugs to the profile of the virus as it changes in each patient. ‘Trial and error’ is the only solution. With VPH, doctors would be able to see which drugs would be most effective for any given patient.

Borrowed supercomputing

Team leader Professor Peter Coveney of UCL says the study is a first step towards the ultimate goal of “on-demand” medical computing, where doctors could one day “borrow” supercomputing time from national grids to make critical decisions on life-saving treatments.

“For an HIV patient, a doctor could perform an assay to establish the patient’s genotype and then rank the available drugs’ efficacy against that patient’s profile based on a rapid set of large-scale simulations, enabling the doctor to tailor the treatment accordingly,” he offers as an example.

But the professor concedes that the sheer computing power needed to run these simulations is huge. In this latest study, the trials had to be carried out across several supercomputers running off both the UK’s National Grid Service and the US TeraGrid. The work took two weeks and used the same amount of computing power as that needed to perform a long-range weather forecast.

“We have some difficult questions ahead of us, such as how much of our computing resources could be devoted to helping patients and at what price,” says Coveney. “At present, such simulations … might prove costly for the UK National Health Service, but technological advances and those in the economics of computing would bring costs down.”

EU support for the study came from the ViroLab (‘Virtual laboratory for decision support in viral disease treatment’) project. Coveney and his team are now looking at all the protease inhibitor drugs in the same way. A new EU-funded VPH initiative will have €72 million at its disposal to boost collaboration between clinicians and scientists exploring patient-specific medical treatments based on modern modelling and simulation methods.

Source: ICT Results

Explore further: OU professor developing vaccine to protect global communities from malaria

Related Stories

Aromatic couple makes new chemical bonds

10 hours ago

Esters have been identified to act as a new and clean coupling partner for the carbon-carbon bond forming cross-coupling reaction to make useful compounds for pharmaceuticals, agrochemicals and organic materials.

The protein problem

Jun 17, 2015

The importance of proteins is difficult to overstate; they play a critical role in countless biological processes. An enhanced understanding of their structure and function is essential to advancing the state ...

Heartbeat on a chip could improve pharmaceutical tests

Jun 17, 2015

A gravity-powered chip that can mimic a human heartbeat outside the body could advance pharmaceutical testing and open new possibilities in cell culture because it can mimic fundamental physical rhythms, ...

Recommended for you

Substrates change nanoparticle reactivity

3 hours ago

(Phys.org)—Nanoscale materials tend to behave differently than their bulk counterparts. While there are many theories as to why this happens, technological advances in scanning tunneling microscopy (STM) ...

Research could help point the finger at drug dealers

4 hours ago

An innovative technology pioneered by Sheffield Hallam University academics can detect the presence of a range of illegal and designer drugs from a single fingerprint, which could be a valuable new tool in bringing drug dealers ...

Reviving cottonseed meals adhesives potential

6 hours ago

Cottonseed meal—the leftovers after lint and oil are extracted from cottonseed—is typically fed to ruminant livestock, such as cows, or used as fertilizer. But Agricultural Research Service scientists ...

New concrete composite can heal itself

6 hours ago

In the human body, small wounds are easily treated by the body itself, requiring no further care. For bigger wounds to be healed, the body may need outside assistance. Concrete is like a living body, in that ...

Actuators that mimic ice plants

7 hours ago

Engineers developing moveable robot components may soon take advantage of a trick plants use. Researchers at the Max Planck Institute of Colloids and Interfaces in Potsdam and Harvard University in Cambridge ...

User comments : 0

Please sign in to add a comment. Registration is free, and takes less than a minute. Read more

Click here to reset your password.
Sign in to get notified via email when new comments are made.