Nanotechnology Now

Our NanoNews Digest Sponsors





Heifer International

Wikipedia Affiliate Button


android tablet pc

Home > Press > Computational Quantum Chemical Methods Promising for Drug Development

Abstract:
Many chiral molecules are important for medical treatment for illnesses ranging from acid-reflux to cancer. The research goal is to provide organic chemists with computational tools to determine the handedness of a particular molecule, which could speed up the drug development process by years.

Computational Quantum Chemical Methods Promising for Drug Development

Blacksburg, VA | Posted on April 5th, 2008

Research, led by a Virginia Tech chemist, may someday help natural-products chemists decrease by years the time it takes to develop certain types of medicinal drugs. The research by T. Daniel Crawford, associate professor of chemistry, involves computations of optical rotation angles on chiral—non-superimposable—molecules

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.

Crawford's 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 doesn't 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.

The research titled, The Current State of ‘Ab Initio' Calculations of Optical Rotation and Electronic Circular Dichcoism Spectra, by Crawford and Mary C. Tam of Virginia Tech and Mica Abrams of the University of Central Arkansas, appeared as the cover article in the November 2007 Journal of Physical Chemistry A. Get the complete article at:
pubs.acs.org/cgi-bin/article.cgi/jpcafh/2007/111/i48/html/jp075046u.html

####

About Virginia Tech (Virginia Polytechnic Institute and State University)
The College of Science at Virginia Tech gives students a comprehensive foundation in the scientific method. Outstanding faculty members teach courses and conduct research in biology, chemistry, economics, geosciences, mathematics, physics, psychology, and statistics. The college is dedicated to fostering a research intensive environment and offers programs in many cutting edge areas, including those in nanotechnology, biological sciences, information theory and science, and supports the university’s research initiatives through the Institute for Critical Technologies and Applied Sciences, and the Institute for Biomedical and Public Health Sciences. The College of Science also houses programs in intellectual property law and pre-medicine.

For more information, please click here

Contacts:
Catherine Doss
(540) 231-5035

Copyright © Newswise

If you have a comment, please Contact us.

Issuers of news releases, not 7th Wave, Inc. or Nanotechnology Now, are solely responsible for the accuracy of the content.

Bookmark:
Delicious Digg Newsvine Google Yahoo Reddit Magnoliacom Furl Facebook

Related News Press

News and information

Silicene Labs Announces the Launch of Patent-Pending, 2D Materials Composite Index™ : The Initial 2D Materials Composite Index™ for Q2 2014 Is: 857.3; Founders Include World-Renowned Physicist and Seasoned Business and IP Professionals July 24th, 2014

Iranian Scientists Produce Transparent Nanocomposite Coatings with Longer Lifetime July 24th, 2014

Deadline Announced for Registration in 7th Int'l Nanotechnology Festival in Iran July 23rd, 2014

A Crystal Wedding in the Nanocosmos July 23rd, 2014

Nanomedicine

Researchers create vaccine for dust-mite allergies Main Page Content: Vaccine reduced lung inflammation to allergens in lab and animal tests July 22nd, 2014

NIST shows ultrasonically propelled nanorods spin dizzyingly fast July 22nd, 2014

SentiMag® Now Available in Australia and New Zealand July 21st, 2014

More than glitter: Scientists explain how gold nanoparticles easily penetrate cells, making them useful for delivering drugs July 21st, 2014

Discoveries

Iranian Scientists Produce Transparent Nanocomposite Coatings with Longer Lifetime July 24th, 2014

UCF Nanotech Spinout Developing Revolutionary Battery Technology: Power the Next Generation of Electronics with Carbon July 23rd, 2014

A Crystal Wedding in the Nanocosmos July 23rd, 2014

Nano-sized Chip "Sniffs Out" Explosives Far Better than Trained Dogs: TAU researcher's groundbreaking sensor detects miniscule concentrations of hazardous materials in the air July 23rd, 2014

Announcements

Silicene Labs Announces the Launch of Patent-Pending, 2D Materials Composite Index™ : The Initial 2D Materials Composite Index™ for Q2 2014 Is: 857.3; Founders Include World-Renowned Physicist and Seasoned Business and IP Professionals July 24th, 2014

Iranian Scientists Produce Transparent Nanocomposite Coatings with Longer Lifetime July 24th, 2014

Deadline Announced for Registration in 7th Int'l Nanotechnology Festival in Iran July 23rd, 2014

A Crystal Wedding in the Nanocosmos July 23rd, 2014

Quantum nanoscience

Physicists Use Computer Models to Reveal Quantum Effects in Biological Oxygen Transport: The team solved a long-standing question by explaining why oxygen – and not deadly carbon monoxide – preferably binds to the proteins that transport it around the body. July 17th, 2014

Bending the rules: A UCSB postdoctoral scholar in physics discovers a counterintuitive phenomenon: the coexistence of superconductivity with dissipation June 29th, 2014

Singapore Researchers Use FEI Titan S/TEM to Link Plasmonics with Molecular Electronics: As described in the March 28 issue of Science, researchers discover quantum plasmonic tunneling – a phenomenon that may eventually lead to new, ultra-fast electrical circuits June 24th, 2014

New quantum mechanism to trigger the emission of tunable light at terahertz frequencies June 18th, 2014

NanoNews-Digest
The latest news from around the world, FREE



  Premium Products
NanoNews-Custom
Only the news you want to read!
 Learn More
NanoTech-Transfer
University Technology Transfer & Patents
 Learn More
NanoStrategies
Full-service, expert consulting
 Learn More














ASP
Nanotechnology Now Featured Books




NNN

The Hunger Project







© Copyright 1999-2014 7th Wave, Inc. All Rights Reserved PRIVACY POLICY :: CONTACT US :: STATS :: SITE MAP :: ADVERTISE