| Autor: |
Sudhi, Geethu, Rajina, S. R., Praveen, S. G., Xavier, T. S., Kenny, Peter T. M., Binoy, J., Shekhawat, Manoj Singh, Bhardwaj, Sudhir, Suthar, Bhuvneshwer |
| Předmět: |
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| Zdroj: |
AIP Conference Proceedings; 2018, Vol. 1953 Issue 1, pN.PAG-N.PAG, 5p |
| Abstrakt: |
The reactivity of ester group plays key role in inducing bioactivity of many ferrocenyl biconjugated compounds. The ester reactivity can be explained, based on electron transport mechanism using vibrational spectroscopy, aided by DFT simulation. The FT IR and FT Raman spectral measurements have been carried out for N-(6-ferrocenyl-2-naphthoyl)-L-alanine-glycine ethyl ester (FNLAGEE) and the optimized geometry and vibrational spectra have been computed using DFT method, at B3LYP/LANL2DZ level of theory. The cis conformation of ester and electron transport mechanism, thus analyzed, has been correlated to the geometry and the spectral characteristics of ester. To investigate the bioactivity and binding interactions of the molecule, molecular docking simulations and UV-Vis absorption studies of FNLAGEE with BSA and DNA has been performed. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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