Featured Research

from universities, journals, and other organizations

'Rational drug design' identifies fragments of FDA-approved drugs relevant to emerging viruses

Date:
December 8, 2009
Source:
American Society for Cell Biology
Summary:
A massive, data-crunching computer search program that matches fragments of potential drug molecules to the known shapes of viral surface proteins has identified several FDA-approved drugs that could be the basis for new medicines -- if emerging viruses such as the H5N1 (avian flu) or H1N1/09 (swine flu) develop resistance to current antiviral therapies.

A massive, data-crunching computer search program that matches fragments of potential drug molecules to the known shapes of viral surface proteins has identified several FDA-approved drugs that could be the basis for new medicines -- if emerging viruses such as the H5N1(avian flu) or H1N1/09 (swine flu) develop resistance to current antiviral therapies -- according to a presentation at the American Society for Cell Biology (ASCB) 49th Annual Meeting, Dec. 5-9, 2009 in San Diego.

Related Articles


The compounds were identified through a "rational drug design" project in the laboratory of Andrew McCammon, Ph.D., HHMI investigator at the University of California at San Diego.

The McCammon lab honed the search algorithms that helped identify the second generation of anti-HIV drugs.

Like fitting a key to a lock, computer search algorithms take the known shapes of drugs and match them, one after another, to the known shapes of disease-related proteins.

In the study presented at the ASCB conference, Daniel B. Dadon, a member of the McCammon lab, will explain how the search targeted the neuraminidase proteins, one of the two major sets of glycoproteins on the outer surface of influenza viruses.

Because biomolecules don't sit still -- they're moving targets -- scientists must consider how the protein can slightly shift position or shape. Dadon said, "A single picture of a sleeping cheetah, for example, might suggest that the animal is always lethargic. In reality, a cheetah is dynamic, spending much of its time sitting, running, climbing, attacking, and walking."

The successful capture of cheetahs or influenza viruses requires an understanding of their motions over time.

A search algorithm that accounts for the flexibility of the molecular docking sites is at the core of the McCammon group's relaxed complex scheme (RCS).

After studying neuraminidase flexibility, the researchers created a virtual library of drug-like molecules by mixing and matching parts of various FDA-approved drugs.

The information gained from the RCS simulations was used to identify molecules in this new library that would best inhibit neuraminidase function.

Six compounds were predicted to inhibit neuraminidase better than FDA-approved drugs such as oseltamivir, peramivir and zanamivir.

The computer data also suggests that some of these compounds may target other parts of the neuraminidase protein. The ability to target these additional parts of the neuraminidase protein could prove useful if the new viruses develop resistance to current therapies.


Story Source:

The above story is based on materials provided by American Society for Cell Biology. Note: Materials may be edited for content and length.


Cite This Page:

American Society for Cell Biology. "'Rational drug design' identifies fragments of FDA-approved drugs relevant to emerging viruses." ScienceDaily. ScienceDaily, 8 December 2009. <www.sciencedaily.com/releases/2009/12/091206162946.htm>.
American Society for Cell Biology. (2009, December 8). 'Rational drug design' identifies fragments of FDA-approved drugs relevant to emerging viruses. ScienceDaily. Retrieved November 22, 2014 from www.sciencedaily.com/releases/2009/12/091206162946.htm
American Society for Cell Biology. "'Rational drug design' identifies fragments of FDA-approved drugs relevant to emerging viruses." ScienceDaily. www.sciencedaily.com/releases/2009/12/091206162946.htm (accessed November 22, 2014).

Share This


More From ScienceDaily



More Health & Medicine News

Saturday, November 22, 2014

Featured Research

from universities, journals, and other organizations


Featured Videos

from AP, Reuters, AFP, and other news services

WFP: Ebola Risks Heightened Among Women Throughout Africa

WFP: Ebola Risks Heightened Among Women Throughout Africa

AFP (Nov. 21, 2014) Having children has always been a frightening prospect in Sierra Leone, the world's most dangerous place to give birth, but Ebola has presented an alarming new threat for expectant mothers. Duration: 00:37 Video provided by AFP
Powered by NewsLook.com
Could Your Genes Be The Reason You're Single?

Could Your Genes Be The Reason You're Single?

Newsy (Nov. 21, 2014) Researchers in Beijing discovered a gene called 5-HTA1, and carriers are reportedly 20 percent more likely to be single. Video provided by Newsy
Powered by NewsLook.com
Milestone Birthdays Can Bring Existential Crisis, Study Says

Milestone Birthdays Can Bring Existential Crisis, Study Says

Newsy (Nov. 21, 2014) Researchers find that as people approach new decades in their lives they make bigger life decisions. Video provided by Newsy
Powered by NewsLook.com
Ebola: Life Without School in Guinea

Ebola: Life Without School in Guinea

AFP (Nov. 21, 2014) Following the closure of schools and universities in Guinea because of the Ebola virus, students look for temporary work or gather in makeshift classrooms to catch up on their syllabus. Duration: 02:14 Video provided by AFP
Powered by NewsLook.com

Search ScienceDaily

Number of stories in archives: 140,361

Find with keyword(s):
Enter a keyword or phrase to search ScienceDaily for related topics and research stories.

Save/Print:
Share:

Breaking News:

Strange & Offbeat Stories


Health & Medicine

Mind & Brain

Living & Well

In Other News

... from NewsDaily.com

Science News

Health News

Environment News

Technology News



Save/Print:
Share:

Free Subscriptions


Get the latest science news with ScienceDaily's free email newsletters, updated daily and weekly. Or view hourly updated newsfeeds in your RSS reader:

Get Social & Mobile


Keep up to date with the latest news from ScienceDaily via social networks and mobile apps:

Have Feedback?


Tell us what you think of ScienceDaily -- we welcome both positive and negative comments. Have any problems using the site? Questions?
Mobile: iPhone Android Web
Follow: Facebook Twitter Google+
Subscribe: RSS Feeds Email Newsletters
Latest Headlines Health & Medicine Mind & Brain Space & Time Matter & Energy Computers & Math Plants & Animals Earth & Climate Fossils & Ruins