Investigations of vibrational spectra and bioactivity of novel anticancer drug N -(6-ferrocenyl-2-naphthoyl)-gamma-amino butyric acid ethyl ester
| Autor: | S. R. Rajina, Peter T.M. Kenny, S. G. Praveen, Geethu Sudhi, T.S. Xavier, D. Jaiswal-Nagar, J. Binoy |
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| Rok vydání: | 2017 |
| Předmět: |
Stereochemistry
Spectrum Analysis Raman 010402 general chemistry 01 natural sciences Fluorescence spectroscopy Analytical Chemistry chemistry.chemical_compound Ultraviolet visible spectroscopy Amide Spectroscopy Fourier Transform Infrared Molecule Ferrous Compounds Fourier transform infrared spectroscopy Bovine serum albumin Spectroscopy Instrumentation biology 010405 organic chemistry Chemistry Serum Albumin Bovine DNA Atomic and Molecular Physics and Optics 0104 chemical sciences Molecular Docking Simulation Spectrometry Fluorescence Ferrocene biology.protein Protein Binding |
| Zdroj: | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 185:234-244 |
| ISSN: | 1386-1425 |
| DOI: | 10.1016/j.saa.2017.05.056 |
| Popis: | The bioactivity of compounds is mainly dependent on molecular structure and the present work aims to explore the bonding features responsible for biological activity of novel anticancer drug N -(6-ferrocenyl-2-naphthoyl)-gamma-amino butyric acid ethyl ester (FNGABEE). In the present study, we investigate the molecular structural properties of newly synthesized title compound through experimental and quantum chemical studies. The detailed vibrational analysis has been performed using FT IR and FT Raman spectrum, aided by DFT computed geometry, vibrational spectrum, Eigen vector distribution and PED, at B3LYP/6-311 ++G(d,p) level. The resonance structure of naphthalene, different from that of benzene, revealed by molecular structure has been investigated using C C and C C stretching modes. The proton transfer in amide has been analyzed to obtain spectral distinction between different carbonyl and C N groups which point to the reactive sites responsible for binding with DNA and bovine serum albumin (BSA). The spectral distinction between eclipsed and staggered form of ferrocene has been analyzed. The molecular docking of FNGABEE with BSA and DNA has been performed to find the strength of binding and the moieties responsible for the interactions. The experimental binding studies of FNGABEE with BSA and DNA has been performed using UV absorption spectroscopy and fluorometric assay, to find the nature and strength of binding. |
| Databáze: | OpenAIRE |
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