Grant: Discovery Grants Program - Individual
University of Alberta
$149,000.00
Signatures of Chirality Recognition, Transfer and Amplification: Mechanisms and Applications
EF 2024-25
Résumé
A molecule is chiral if its mirror image cannot be superimposed onto itself. The thalidomide tragedy (drug-induced birth defects) in the late 1950s brought about worldwide awareness of the essential role of chirality in medicine. New drug regulations have been put into place, requiring both enantiomers of all chiral drugs to be assessed separately. As a result, enormous efforts are being devoted to synthesis, separation, analysis, and purification of chiral molecules. On the other hand, many developments, such as new drug design, still rely on trial and error, and further dramatic improvement can be expected by a systematic understanding of mechanisms of chirality recognition/transfer/amplification events.
Our long-term objectives are to establish rigorous models with predictive power for these chiral events and to develop new strategies to control their outcomes. Recently, we discovered a new form of chiral Raman spectroscopy, i.e., eCP-Raman, and showed that previously published resonance Raman optical activity (RROA) data are severely contaminated. Our discovery journey serves also to caution that erroneous conclusions may happen easily as a result of wishful interpretation and limited data from a single type of experiment. Multiple spectroscopic techniques aided with theoretical calculations that can probe different molecular states, and thoughtful experimental designs will be integrated to provide a more complete picture of chiral events. To achieve our ultimate goals, we will pursue innovative research activities in three core areas: 1) By using a novel Two-Cell setup and multiple chiroptical techniques, we aim to unveil mechanisms of chirality transfer and amplification in chiral ionic liquids and when a chiral solute is under resonance. 2) One of our research flagships is using rotational spectroscopy to characterize chiral aggregates in detail. Using this approach, we will decode the role of chirality in inhalation anaesthetics with atomic resolution, and develop analytical chiral sensors for anaesthetics based on these results. We will further examine chirality recognition events at organic|water interfaces by utilizing a novel method recently developed by us. 3) We will apply a multi-spectroscopy-messenger approach to unravel the process of solvation by following the initial steps of solvation of small carbohydrates in the gas phase and connecting the gas phase results to the solution ones obtained by chiroptical tools.
Our expertise in diverse chiral research areas gives us a significant edge in dissecting complex condensed phase phenomena with the gas phase inputs, and connecting all results to obtain a complete picture. Our research outcomes have already had noticeable impact on current developments of RROA theory and analytical chiral sensors. My research program will produce HQP with significant "hands-on" experience with chiral technologies, an area in high demand in the continuously expanding global chiral market.
Programme
Discovery Grants Program - Individual
Bénéficiaire
Emplacement
Alberta, Canada
Type de bénéficiaire
Academia
Type
Grant
Source
NSERC's Awards Data
Tel que publié
Application id
RGPIN-2023-04994
Name nom
Xu, Yunjie
Department département
Chemistry
Organization id
9
Institution établissement
University of Alberta
Province en
Alberta
Province fr
Alberta
Country en
CANADA
Country fr
CANADA
Fiscal year exercice financier
2024
Competition year année de concours
2023
Award amount
149000
Program id
RGPIN
Program name en
Discovery Grants Program - Individual
Program name fr
Programme de subventions à la découverte - individuelles
Group en
DISCOVERY RESEARCH
Group fr
RECHERCHE AXÉE SUR LA DÉCOUVERTE
Committee code
1504
Committee name en
Chemistry
Committee name fr
Chimie
Area of application code
1200
Area of application group en
Advancement of knowledge
Area of application group fr
Avancement des connaissances
Area of application en
Advancement of knowledge
Area of application fr
Avancement des connaissances
Research subject code
3400
Research subject group en
Physical chemistry
Research subject group fr
Chimie physique
Research subject en
Physical chemistry
Research subject fr
Chimie physique
Field of research list names en
Not available
Field of research list names fr
Non disponible
Socioeconomic objective list names en
Not available
Socioeconomic objective list names fr
Non disponible
Application title
Signatures of Chirality Recognition, Transfer and Amplification: Mechanisms and Applications
Keywords
rotational spectroscopy of molecular clusters; vibrational circular dichroism and raman optical activity; non-covalent intermolecular interaction; mechanism of chirality recognition/transfer/amplification; conformational landscape and conversion; solvent effects and solvation modelling; chirality discrimination at liquid-liquid interface; application of chiral tag spectroscopy; hybrid infrared laser-mass and spectroscopy; helium nanodroplet isolation spectroscopy
Application summary
A molecule is chiral if its mirror image cannot be superimposed onto itself. The thalidomide tragedy (drug-induced birth defects) in the late 1950s brought about worldwide awareness of the essential role of chirality in medicine. New drug regulations have been put into place, requiring both enantiomers of all chiral drugs to be assessed separately. As a result, enormous efforts are being devoted to synthesis, separation, analysis, and purification of chiral molecules. On the other hand, many developments, such as new drug design, still rely on trial and error, and further dramatic improvement can be expected by a systematic understanding of mechanisms of chirality recognition/transfer/amplification events.
Our long-term objectives are to establish rigorous models with predictive power for these chiral events and to develop new strategies to control their outcomes. Recently, we discovered a new form of chiral Raman spectroscopy, i.e., eCP-Raman, and showed that previously published resonance Raman optical activity (RROA) data are severely contaminated. Our discovery journey serves also to caution that erroneous conclusions may happen easily as a result of wishful interpretation and limited data from a single type of experiment. Multiple spectroscopic techniques aided with theoretical calculations that can probe different molecular states, and thoughtful experimental designs will be integrated to provide a more complete picture of chiral events. To achieve our ultimate goals, we will pursue innovative research activities in three core areas: 1) By using a novel Two-Cell setup and multiple chiroptical techniques, we aim to unveil mechanisms of chirality transfer and amplification in chiral ionic liquids and when a chiral solute is under resonance. 2) One of our research flagships is using rotational spectroscopy to characterize chiral aggregates in detail. Using this approach, we will decode the role of chirality in inhalation anaesthetics with atomic resolution, and develop analytical chiral sensors for anaesthetics based on these results. We will further examine chirality recognition events at organic|water interfaces by utilizing a novel method recently developed by us. 3) We will apply a multi-spectroscopy-messenger approach to unravel the process of solvation by following the initial steps of solvation of small carbohydrates in the gas phase and connecting the gas phase results to the solution ones obtained by chiroptical tools.
Our expertise in diverse chiral research areas gives us a significant edge in dissecting complex condensed phase phenomena with the gas phase inputs, and connecting all results to obtain a complete picture. Our research outcomes have already had noticeable impact on current developments of RROA theory and analytical chiral sensors. My research program will produce HQP with significant "hands-on" experience with chiral technologies, an area in high demand in the continuously expanding global chiral market.