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Vibrational optical activity as a probe to molecular chirality

Grant number: 12/13739-1
Support Opportunities:Scholarships abroad - Research Internship - Post-doctor
Effective date (Start): December 01, 2012
Effective date (End): November 30, 2013
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Organic Chemistry
Principal Investigator:Vanderlan da Silva Bolzani
Grantee:João Marcos Batista Junior
Supervisor: Ewan William Blanch
Host Institution: Instituto de Química (IQ). Universidade Estadual Paulista (UNESP). Campus de Araraquara. Araraquara , SP, Brazil
Research place: University of Manchester, England  
Associated to the scholarship:11/22339-4 - Chiroptical methods for the characterization of micro- and macromolecules from natural sources, BP.PD


Chiral molecules are characterized by three-dimensional handedness and can exist in two enantiomeric forms of opposite absolute configuration (AC). Most natural products and biologically active compounds are chiral and their biological and molecular functions are closely related to their chirality, that is, AC and conformation. Therefore, the unambiguous determination of the AC and conformation of chiral compounds is critical for the studies of natural products and biomolecular systems. To that end, the use of chiroptical methods and quantum mechanical calculations for reliable predictions of theoretical spectra has proved to be very powerful in tackling stereochemical problems. Among these methods, special attention has been devoted to vibrational optical activity (VOA), which consists of vibrational circular dichroism (VCD) and Raman optical activity (ROA), and arises from the differential response of a chiral molecule to left versus right circularly polarized radiation during a vibrational transition. Both techniques are scantily used in Brazil and allow analysis of chiral molecules directly in solution, without the need for single crystals, derivatization, UV-Vis chromophores, and simulation of excited electronic states, that greatly reduces the computational cost involved. Additionally, ROA and VCD present a wealth of bands sensitive to the details of the molecular structure. Thus, during this internship at one of world's leading groups in the field, we aim at the application of VOA, especially ROA, to determine unambiguously the absolute configuration and solution-state conformations of micro- and macromolecules from plant species selected from the NuBBE database in the course of the ongoing national postdoctoral research project funded by FAPESP. (AU)

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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
BATISTA, ANDREA N. L.; BATISTA, JR., JOAO M.; BOLZANI, VANDERLAN S.; FURLAN, MAYSA; BLANCH, EWAN W.. Selective DMSO-induced conformational changes in proteins from Raman optical activity. Physical Chemistry Chemical Physics, v. 15, n. 46, p. 20147-20152, . (12/13739-1, 13/07600-3, 12/16484-4, 11/22339-4)
BATISTA, ANDREA N. L.; BATISTA, JR., JOAO M.; ASHTON, LORNA; BOLZANI, VANDERLAN S.; FURLAN, MAYSA; BLANCH, EWAN W.. Investigation of DMSO-Induced Conformational Transitions in Human Serum Albumin Using Two-Dimensional Raman Optical Activity Spectroscopy. Chirality, v. 26, n. 9, SI, p. 497-501, . (12/16484-4, 12/13739-1, 13/07600-3)
PINTO, MERI EMILI F.; BATISTA, JR., JOAO M.; KOEHBACH, JOHANNES; GAUR, PRATIBHA; SHARMA, ABHINAY; NAKABASHI, MYNA; CILLI, EDUARDO MAFFUD; GIESEL, GUILHERME M.; VERLI, HUGO; GRUBER, CHRISTIAN W.; et al. Ribifolin, an Orbitide from Jatropha ribifolia, and Its Potential Antimalarial Activity. Journal of Natural Products, v. 78, n. 3, p. 374-380, . (11/22339-4, 13/07600-3, 12/13739-1)

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