Navigation Links
Results promising for computational quantum chemical methods for drug development
Date:12/20/2007

Blacksburg, Va. New research, led by a Virginia Tech chemist, may someday help natural-products chemists decrease by years the amount of time it takes for the development of certain types of medicinal drugs. The research by T. Daniel Crawford, associate professor of chemistry, involves computations of optical rotation angles on chiralnon-superimposablemolecules. The research titled, The Current State of Ab Initio Calculations of Optical Rotation and Electronic Circular Dichcoism Spectra, appeared recently as the cover article in The Journal of Physical Chemistry A.

Many chiral molecules are important for medical treatment for illnesses ranging from acid-reflux to cancer. The term chiral means that two mirror images of a molecule cannot be superimposed onto each other. In other words, some are left-handed and some are right-handed.

Most drugs have this handedness property, Crawford said, and for many of these drugs, even though both hands can cause a reaction, it is a situation where one hand does a good thing and one does a bad thing. He used thalidomide as an example. A mixture of both hands of the drug was used in the late 1950s and early 1960s to treat morning sickness in pregnant women. Later studies revealed that, while one of the two hands acted as the desired sedative, the other hand was found to cause significant birth defects. Thalidomide was never approved by the FDA in the United States and was eventually taken off the market in Europe.

For chemists, therefore, it is often vital to determine which hand of a molecule they are using. In other words, when you have a sample of a chiral molecule, how do you distinguish between the left and right hand"

This is where a technique called polarimetry comes in to play. By shooting plane-polarized light through a sample of one hand, the chiral molecule in question will rotate to a characteristic angle either clockwise or counterclockwise, and the two hands of a chiral molecule produce opposite rotations.

So if we figure out the direction and rotation of the light or each hand, we have a frame of reference for determining whether we have the left or right hand of a molecule, Crawford said.

The problem with this method is that synthesizing the two hands of chiral molecules is often extremely time consuming. It can take anywhere from weeks to years, Crawford said.

Crawfords research applies the theory of quantum mechanics to devise computational methods in order to eliminate having to create a synthetic molecule. The hope is that this will allow us to calculate things like optical rotation very accurately, he said. So when an organic chemist has a molecule and doesnt know if it is left- or right-handed, we can calculate that directly on the computer.

Crawford said the ultimate goal in his research is to be able to provide organic chemists with computational tools to determine the handedness of a particular molecule they are working with. He said that such tools could speed up the drug development process by years.


'/>"/>

Contact: Catherine Doss
cdoss@vt.edu
540-231-5035
Virginia Tech
Source:Eurekalert

Related medicine news :

1. Haemacure Reports Third Quarter 2007 Results
2. Brooke Franchise Corporation Announces Selected July Results
3. AKELA Pharma Inc. announces positive results for the extension part of its Phase IIb Fentanyl TAIFUN(R) trial
4. Somanetics Corporation to Release Third Quarter 2007 Financial Results and Host Conference Call September 19
5. The New England Journal of Medicine Publishes EURIDIS/ADONIS Study Results Showing Dronedarone Maintained Sinus Rhythm in Patients With Atrial Fibrillation or Flutter With no Observed Pro-Arrhythmia
6. NBTY Announces Preliminary Unaudited Net Sales Results For August 2007
7. Martek Announces Third Quarter 2007 Financial Results
8. MDS Reports Third Quarter 2007 Results
9. Authentidate Holding Corp. to Report Fourth Quarter and Fiscal 2007 Year End Results on Thursday, September 13, 2007
10. Robbins & Myers to Release Fourth Quarter and 2007 Fiscal Year Results on Monday, October 15, 2007
11. NMHC Reports Fourth Quarter and Fiscal Year 2007 Financial Results
Post Your Comments:
*Name:
*Comment:
*Email:
(Date:5/3/2016)... ... ... to address a patient’s condition before it worsens will ultimately lower the cost of healthcare—and ... right thing, at the right time, at the right dose with the right patient … ... FAAFP, from Group Practice Forum. “Even if the cost of the treatment might be a ...
(Date:5/3/2016)... ... , ... LunchSkins is changing the future of ocean plastic pollution ... away plastic baggies. The mission-driven bags give back to global leaders in the fight ... mission is all about reducing global plastic waste and we’ve teamed up with ...
(Date:5/3/2016)... ... May 03, 2016 , ... Dave Newberry, broker/owner of ... Care Center (PICC) annual fundraiser luncheon on Friday, May 20. “We have raised ... smallest victims of drug abuse,” said Newberry. , PICC is a local Kent, WA, ...
(Date:5/3/2016)... ... May 03, 2016 , ... ... rulemaking (NPRM) issued by the Office of the National Coordinator for Health IT ... and take action when necessary, including suspending and terminating certifications issued to Complete ...
(Date:5/2/2016)... , ... May 02, 2016 , ... It has just ... the keynote speaker for five events throughout the month of May. , Uldrich is ... of national news outlets. He also frequently appears on the Science Channel’s FutureScape and ...
Breaking Medicine News(10 mins):
(Date:5/2/2016)... , May 2, 2016 ... reach USD 11.1 billion by 2024, according to ... Inc. Major drivers of the sonography market include ... and government recommendations for periodic ultrasound screenings of ... (Logo: http://photos.prnewswire.com/prnh/20150105/723757 ) High ...
(Date:4/29/2016)... , April 29, 2016 ... Directeur Financier Sanofi, leader ... publie ses résultats pour le premier ... Groupe, Jérôme Contamine, commente les résultats ... les perspectives pour le reste de ...
(Date:4/28/2016)... NEW YORK , April 28, 2016 /PRNewswire/ ... will notably complement the company,s valve repair and ... the move also places Abbott more firmly into ... one of the fastest growing device areas, with ... to its recent report,  Advanced Remote Patient ...
Breaking Medicine Technology: