Hi Christine,

That is fascinating! Thank you very, very much for the link. I will certainly track down more info. on that subject soon.

By the way, my first two structure-based drug design projects were about trying to fight cancer. When I was an undergrad. at Mizzou (the Univ. of Missouri-Columbia) in Prof. Thomas P. Quinn's lab, I used molecular dynamics simulations to help in the analyzation and design of potential radiopharmaceuticals (specifically, radioactive-metal-labeled hormone analogs).

I hope that I can eventually turn the data you shared into a nice side project. I'll let you know.

Thanks again,
Dr. Alex Perryman

Hi Dr. Perryman,

Just a general question about drug design... are predicted protein structures (like those in our Human Proteome Folding project) useful for drug design? Or are those just useful to find out the purpose of a protein (and then one would need to get a structure derived via X-ray crystallography)?

Hi esoteric17,

Some predicted protein structures can be useful in drug design research, but it depends. For example, if a "homology model" of a protein is based on a high-resolution structure of a protein (or several proteins) that has a very, very similar amino acid sequence, then the model might be accurate enough for some drug design purposes. I haven't used them myself (thus, I am not an expert on this particular issue), but I have seen some success stories when other scientists used predicted protein structures.

A structure of the protein from X-ray crystallography is generally much more useful than a predicted structure. But that could change in the future, since the ability to predict protein structures gets more and more accurate each year.

Thanks for your help,
Dr. Alex Perryman

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FDA approves drug that fights HIV in new way

(CNN) -- The Food and Drug Administration on Friday approved the first of a new class of HIV drugs that attacks the virus in a different way.

Isentress, developed by Merck & Co., is designed for patients who have shown resistance to current treatments.

The drug has been approved for adults who already have been receiving treatment, but more testing is necessary before it is approved for new HIV patients or children, the company said in a statement.

Isentress belongs to a class of drugs called integrase inhibitors. These drugs work by blocking the integrase enzyme, which helps HIV replicate by inserting its DNA into new cells. Isentress is the first drug in the class to win FDA approval.

Dr. Anthony Fauci, a noted HIV expert and director of the National Institute of Allergy and Infectious Diseases at the National Institutes of Health, said the FDA's approval "will be most welcome in the community of physicians taking care of HIV-infected patients."

"Its mechanism of action is particularly important in that it blocks the ability of the virus to integrate itself into the genes of cells," Fauci said. "This property of the virus to integrate is important in establishing the reservoir of virus in the body that has made it extremely difficult to eradicate HIV, even with prolonged treatment."

Two earlier classes of anti-HIV drugs -- protease and reverse transcriptase inhibitors -- also work by blocking different enzymes involved in HIV replication. Friday's decision by the FDA will give doctors a new tool to help patients who have developed resistance to existing drugs or who are infected with drug-resistant strains of HIV.

The cost of the recommended daily regimen of Isentress -- a 400 mg tablet taken twice a day -- will be comparable to protease inhibitors, with a wholesale price of $27, Merck said.