Navigation Links
Computer simulation hints at new HIV drug target

lves of the enzyme have an ear and cheek protrusion on each side. (See illustration.) Frayed whiskers even appear to sprout from the bottom. The similarity to a face ends at the top of the molecule, where two flaps open to reveal a cavity. That is where enzymes and other proteins are cleaved into the parts necessary to assemble infectious virus particles. Structural studies of this cavity helped scientists find the original protease inhibitors. Other scientists are trying to design drugs to bind to the whiskers and or to lock down the flaps by binding to their top.

Perryman's first results, which were published in the April 1, 2004, issue of Protein Science, showed that the mechanism of drug resistance seemed to involve the motion of the flaps. More specifically, the double-mutant virus displayed larger flap motions, especially at the tips. These larger movements seem to make it more difficult for the current drugs to function, since they must force the flaps to close and remain closed in order to prevent the enzyme from working. It probably takes more energy for the drugs to close the more mobile flaps of the mutant.

Perryman and his colleagues also observed that the flaps opened in a seesaw motion on each side, pinching the "cheek and "ear" together. That observation suggested to them that a small molecule might be able to wedge between the ear and cheek, blocking the flap opening.

"Some drugs act by binding to the active site of a target molecule, such as the site that an enzyme normally uses to catalyze reactions," McCammon said. "But increasingly, scientists are finding that other binding sites can be important. For HIV/AIDS, an important class of drugs called non-nucleotide inhibitors for reverse transcriptase typically bind at such alternate sites."

Once Perryman had a hypothesis to test in a second round of simulations -- the proposed mechanics of the protease enzyme's nanomachinery--he used artificial restraints in the comp
'"/>

Source:Howard Hughes Medical Institute


Page: 1 2 3 4 5

Related biology news :

1. Computers to be used to find blueprint for new influenza drug
2. Large-scale Computer Simulations Reveal New Insights Into Antibiotic Resistance
3. Computers close in on protein structure prediction
4. Computer modeling reveals hidden conversations within cells
5. Computer models aid understanding of antibody-dependent enhancement in spread of dengue fever
6. Computer-chemistry yields new insight into a puzzle of cell division
7. Computers to save unique type of American red squirrel
8. Computer scientist sorts out confusable drug names
9. Computer-based games enhance mental function in patients with Alzheimers
10. Computer scientists unravel language of surgery
11. Computer with brain connections changing quality of life of paralyzed
Post Your Comments:
*Name:
*Comment:
*Email:
TAG: Computer simulation hints new HIV drug target

(Date:8/27/2014)... is related to ability that we already possess. For ... more easily than learning how to hit a tennis ... Neural Basis of Cognition (CNBC)a joint program between the ... fundamental constraint in the brain that may explain why ... Aug. 28, 2014, issue of Nature , they ...
(Date:8/27/2014)... risk to Europe based upon a proxy for impact ... a ,big data, approach to scientific research. , The ... Health ranked the top 100 pathogens affecting humans and ... which, they believe, will help governments across the continent ... diseases, including as a result of climate change, and ...
(Date:8/27/2014)... deadly disease that exists as five strains, none of ... strains is the Sudan ebolavirus (SUDV). Although not the ... illness, even as recently as 2012. In a new ... , researchers now report a possible therapy that could ... Dye, Sachdev Sidhu, Jonathan Lai and colleagues explain that ...
Breaking Biology News(10 mins):Pitt and Carnegie Mellon engineers discover why learning can be difficult 2Pitt and Carnegie Mellon engineers discover why learning can be difficult 3Big data approach identifies Europe's most dangerous human and domestic animal pathogens 2Potential therapy for the Sudan strain of Ebola could help contain some future outbreaks 2
... graduate student at the Icahn School of Medicine at Mount ... "30 Under 30" list in "Science and Health." The ... transforming for the better, opening up to revolutionary new ideas ... . Ms. Shapiro, 25, a native of Rochester, New ...
... study in this month,s edition of the Journal of ... for melanoma, the most dangerous form of skin cancer. MicroRNA ... and which stay silent. Melanoma tends to lack microRNA-26a, which ... negative," says Yiqun Shellman, PhD, investigator at the CU Cancer ...
... of androgen deprivation therapies to prevent precancerous prostate abnormalities ... in men with precancers with specific genetic alterations, according ... Cancer Discovery , a journal of the American ... survival of prostate cancer cells are very dependent on ...
Cached Biology News:Mount Sinai grad student, 25, named to Forbes '30 Under 30' in Science and Healthcare 2Serendipity points to new potential target and therapy for melanoma 2Preventing prostate cancer through androgen deprivation may have harmful effects 2
(Date:8/28/2014)... (PRWEB) August 28, 2014 PrimeSource ... construction materials, selected SoundConnect to support ... cloud based audio and web conferencing platform GlobalMeet ... support PrimeSource’s employees’ needs. SoundConnect delivers award ... , PrimeSource Building Products will be utilizing ...
(Date:8/28/2014)... (PRWEB) August 28, 2014 Whitehouse Laboratories ... long term partnership with PTI Inspection Systems ... with state of the art leak testing method development ... art instruments currently available. As part of this agreement, ... High Voltage Leak Detection Instrument developed and manufactured ...
(Date:8/27/2014)... August 27, 2014 Green & Grow ... Series B funding and secured Otter Capital as a ... will accelerate commercialization of GGI’s Agriplier™ technology, building on ... , “Since our first meeting, we have been ... biological product space,” said Alan Sobba, President and CEO ...
(Date:8/27/2014)... In 2013, Lawrence Livermore ... National Security LLC (LLNS), was awarded more ... state-of-the-art laser system for the European Union's Extreme ... in the Czech Republic. , When commissioned to ... the " High repetition-rate Advanced Petawatt Laser System ...
Breaking Biology Technology:PrimeSource Chooses SoundConnect as Collaboration Provider 2Whitehouse Labs Renews Partnership with PTI Inspection Systems 2Whitehouse Labs Renews Partnership with PTI Inspection Systems 3Green & Grow Inc. Secures $6M Series B Funding from Otter Capital 2Green & Grow Inc. Secures $6M Series B Funding from Otter Capital 3LLNL Synchs up with ELI Beamlines on Timing System 2LLNL Synchs up with ELI Beamlines on Timing System 3
... Extension until February 3, 2009 to meet continued listing ... VSCP ) today announced that the Nasdaq Hearings ... the Nasdaq Capital Market and has,allowed the Company until ... price. The Panel,s decision represents the full extent of ...
... Inc., a,privately held biopharmaceutical company, announced today that ... executive vice president and chief,financial officer., "Bob ... 28 years of,financial management experience to Horizon, including ... private companies," said Timothy P.,Walbert, president and chief ...
... have used a wide variety of materials to build ... business, nanotechnology researchers can often be limited by the ... State University researcher Hao Yan has avoided these pitfalls ... nanostructures inside a living cell. , The results ...
Cached Biology Technology:Nasdaq Grants VirtualScopics' Request for Continued Listing 2Nasdaq Grants VirtualScopics' Request for Continued Listing 3Horizon Therapeutics Names Robert J. De Vaere Executive Vice President and Chief Financial Officer 2Using living cells as nanotechnology factories 2Using living cells as nanotechnology factories 3
...
... Digital Sight DS-U2 camera controller is the successor ... designed to interface any of the cameras in ... computer through a USB2.0 interface. The DS-U2 transmits ... cumbersome installation by equipping both hub and mass ...
This unique buffer provides a gentle method for removal of primary and secondary antibodies to allow several reprobings on the same membrane. Gentle buffer will not alter the antigen for subsequent i...
...
Biology Products: