How Natural Product Research Benefits from Computer Assisted Structure Elucidation

Leading natural product research and development company and proprietary ingredients supplier, Unigen Pharmaceuticals, found a solution to the challenges of managing multiple analytical techniques and data formats to effectively carry out structure elucidation for lead compounds. Implementing an innovative software product, ACD/Structure Elucidator, eases the burden of structure elucidation with computer assisted structure elucidation (CASE) and provides a platform to process, analyze, and store all analytical data in one place.

Structure elucidation is a critical task in natural product research. It usually involves the use of many different analytical techniques ranging from NMR, mass spectrometry, IR, and chromatography. Various vendor formats further complicate the issue, rendering it difficult to collect and store all of this data, and even more difficult to interpret the data in order to elucidate a compound’s structure.

What Unigen needed was a product that could combine the NMR spectroscopist's expert knowledge with data from other analytical techniques, integrating, predicting, processing, and databasing the available information. ACD/Structure Elucidator from Advanced Chemistry Development, Inc., (ACD/Labs) includes processing and databasing tools for 1D and 2D NMR, MS, UV-IR, and Chromatography. Once all of this information has been coherently brought together, ACD/Structure Elucidator, using its industry leading CASE capabilities, helps determine the structure of unknown compounds.

To work with ACD/Labs, using their state-of-art structure elucidation software, is one of the key technology initiatives at Unigen in 2007. ACD/Structure Elucidator has significantly enhanced the structure elucidation competency in the novel natural ingredient discovery process through the screening of tens of thousands of medicinal plants in the PhytoLogix™ library at UNIGEN^® USA.

“At present, Unigen has five on-going discovery screening projects with each project yielding hundreds of purified natural compounds after bioassay guided isolation. How to improve our accuracy and efficiency in structure identification is a huge technology challenge to our chemists,” commented Dr. Qi Jia, Chief Scientific Officer at Unigen. “ACD/Labs software, the database and the experience of the company in natural products offer a perfect solution to our needs.”

The ability to create a comprehensive database opens up the opportunity for a company to build a library of experimental data that can serve as a valuable resource for compound identification in the future. In addition, ACD/Structure Elucidator includes ACD/Labs' ¹H, ¹³C, and 2D NMR prediction packages which can also be used independently for other challenging NMR projects.

Dr. Jia forecasts that the extensive use of ACD/Structure Elucidator will help Unigen to bring more novel natural products into its discovery and development pipeline. The success of the collaboration with ACD/Labs has led to a decision from Unigen’s board to bring in new NMR equipment to its Lacey, WA, facility in the third quarter of this year.