Vibrational and conformational analysis of structural phase transition in Estradiol 17b valerate with temperature.
PANDEY, Jaya; PRAJAPATI, Preeti; TANDON, Poonam; SINHA, Kirti; AYALA, Alejandra Pedro; ELLENA, Javier.
PANDEY, Jaya; PRAJAPATI, Preeti; TANDON, Poonam; SINHA, Kirti; AYALA, Alejandra Pedro; ELLENA, Javier.
Abstract: Estradiol 17ß valerate (E2V) is a hormonal medicine widely used in hormone replacement therapy. E2V undergoes a reversible isosymmetric structural phase transition at low temperature (~250?K) which results from the reorientation of the valerate chain. The reversible isosymmetric structural phase transition follows Ehrenfest's classification when described as first-order and Buerger's classification when classified as order-disorder. The conformational difference also induces changes in molecular torsional angles and on the hydrogen bond pattern. In combination with density functional theory (DFT) calculations, vibrational spectroscopy has been used to correlate the valerate chain modes with the modifications of the dihedral angles on phase transition. We are expecting improvement in our understanding of the phase transition mechanism driven by the temperature. The Conformational analysis reveals the feasible structures corresponding to changes in the dihedral angles associated with the valerate chain. The infrared spectra of calculated conformers are in good agreement with the experimental spectra of E2V structure recorded at room temperature revealing that the changes in valerate chain modes at 1115?cm-1, 1200?cm-1 and 1415?cm-1 fingerprint the molecular conformation. An investigation made to determine the ligand-protein interaction of E2V through docking against estrogen receptor (ER) reveals the inhibitive and agonist nature of E2V.
@article={003038295,author = {PANDEY, Jaya; PRAJAPATI, Preeti; TANDON, Poonam; SINHA, Kirti; AYALA, Alejandra Pedro; ELLENA, Javier.},title={Vibrational and conformational analysis of structural phase transition in Estradiol 17b valerate with temperature},journal={Spectrochimica Acta A},note={v. 263, p. 120219-1-120219-7 + supplementary material},year={2021}}