Washington, January 30 (ANI): University College London scientists have successfully simulated the efficacy of an HIV drug in blocking a key protein used by the lethal virus, with the help of combined supercomputing power of the UK and US 'national grids'.
The researchers describe their method as an early example of the Virtual Physiological Human in action.
They say that it may one day be used to tailor personal drug treatments, such as for HIV patients developing resistance to their drugs.
During the study, published online in the Journal of the American Chemical Society, the researchers set out to determine how strongly the drug saquinavir would bind to three resistant mutants of HIV-1 protease, a protein produced by the virus to propagate itself.
These protease mutations are associated with the disease's resistance to saquinavir, an HIV-inhibitor drug.
Lead researcher Peter Coveney, a professor at the UCL Department of Chemistry, performed a sequence of simulation steps across several supercomputers on the UK's National Grid Service and the US TeraGrid, which took two weeks and used computational power roughly equivalent to that needed to perform a long-range weather forecast.
The idea behind the Virtual Physiological Human (VPH) is to link networks of computers across the world to simulate the internal workings of the human body. It may allow scientists to simulate the effects of a drug and see what effects the medication has on the organ, tissue, cells etc.
While nine drugs are currently available to inhibit HIV-1 protease, doctors do not have any means to match a drug to the unique profile of the virus because it mutates in each patient. Doctors, instead, prescribe a course of drugs and then test whether the medicines are working by analysing the patient's immune response.
One of the goals of VPH is for such 'trial and error' methods to eventually be replaced by patient-specific treatments tailored to a person's unique genotype.
"This study represents a first step towards the ultimate goal of 'on-demand' medical computing, where doctors could one day 'borrow' supercomputing time from the national grid to make critical decisions on life-saving treatments. For example, 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," says Professor Peter Coveney.
"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. At present, such simulations - requiring a substantial amount of computing power - might prove costly for the National Health Service, but technological advances and those in the economics of computing would bring costs down," he adds.
For the moment, the research group is continuing to look at all the protease inhibitors in a similar way.
The VPH initiative, now underway with 72 million euros of initial funding from the EU, will boost collaboration between clinicians and scientists to explore the scope for patient-specific medical treatments based on modern modelling and simulation methods. (ANI)
