Antillatoxin (ATX) is a potent lipopeptide neurotoxin produced by the marine cyanobacterium Lyngbya majuscula. ATX activates voltage–gated sodium channels, which can cause cell depolarisation, NMDA–receptor over activity, excess calcium influx and neuronal necrosis. Parameters such as FT–IR and Raman vibrational wavelengths and intensities for single crystal Antillatoxin are calculated using density functional theory and were compared with empirical results. The investigation about vibrational spectrum of cycle dimers in crystal with carboxyl groups from each molecule of acid was shown that it leads to create Hydrogen bonds for adjacent molecules. The current study aimed to investigate the possibility of simulating the empirical values. Analysis of vibrational spectrum of Antillatoxin is performed based on theoretical simulation and FT–IR empirical spectrum and Raman empirical spectrum using density functional theory in levels of HF/6–31G*, HF/6–31++G**, MP2/6–31G, MP2/6–31++G**, BLYP/6–31G, BLYP/6–31++G**, B3LYP/6–31G and B3LYP6–31–HEG**. Vibration modes of methylene, carboxyl acid and phenyl cycle are separately investigated. The obtained values confirm high accuracy and validity of results obtained from calculations.
| Published in | American Journal of Optics and Photonics (Volume 7, Issue 1) |
| DOI | 10.11648/j.ajop.20190701.13 |
| Page(s) | 18-27 |
| Creative Commons |
This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited. |
| Copyright |
Copyright © The Author(s), 2019. Published by Science Publishing Group |
Vibronic Structure, Vibrational Spectra Analysis, Density Functional Theory (DFT), Antillatoxin, Non–Focal Functions of Becke, Correlation Functions of Lee–Yang–Parr, Time–Resolved Absorption and Resonance, FT–IR and Raman Biospectroscopy
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| [100] | A. Heidari, “Pros and Cons Controversy on Molecular Imaging and Dynamics of Double–Standard DNA/RNA of Human Preserving Stem Cells–Binding Nano Molecules with Androgens/Anabolic Steroids (AAS) or Testosterone Derivatives through Tracking of Helium–4 Nucleus (Alpha Particle) Using Synchrotron Radiation”, Arch Biotechnol Biomed. 1 (1): 067–0100, 2017. |
| [101] | A. Heidari, “Visualizing Metabolic Changes in Probing Human Cancer Cells and Tissues Metabolism Using Vivo 1H or Proton NMR, 13C NMR, 15N NMR and 31P NMR Spectroscopy and Self–Organizing Maps under Synchrotron Radiation”, SOJ Mater Sci Eng 5 (2): 1–6, 2017. |
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| [104] | A. Heidari, “Time–Resolved Spectroscopy and Time–Stretch Spectroscopy Comparative Study on Malignant and Benign Human Cancer Cells and Tissues with the Passage of Time under Synchrotron Radiation”, Enliven: Pharmacovigilance and Drug Safety 4 (2): e001, 2017. |
| [105] | A. Heidari, “Overview of the Role of Vitamins in Reducing Negative Effect of Decapeptyl (Triptorelin Acetate or Pamoate Salts) on Prostate Cancer Cells and Tissues in Prostate Cancer Treatment Process through Transformation of Malignant Prostate Tumors into Benign Prostate Tumors under Synchrotron Radiation”, Open J Anal Bioanal Chem 1 (1): 021–026, 2017. |
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APA Style
Alireza Heidari, Jennifer Esposito, Angela Caissutti. (2019). Antillatoxin (ATX) Time–Resolved Absorption and Resonance FT–IR and Raman Biospectroscopy and Density Functional Theory (DFT) Investigation of Vibronic–Mode Coupling Structure. American Journal of Optics and Photonics, 7(1), 18-27. https://doi.org/10.11648/j.ajop.20190701.13
ACS Style
Alireza Heidari; Jennifer Esposito; Angela Caissutti. Antillatoxin (ATX) Time–Resolved Absorption and Resonance FT–IR and Raman Biospectroscopy and Density Functional Theory (DFT) Investigation of Vibronic–Mode Coupling Structure. Am. J. Opt. Photonics 2019, 7(1), 18-27. doi: 10.11648/j.ajop.20190701.13
AMA Style
Alireza Heidari, Jennifer Esposito, Angela Caissutti. Antillatoxin (ATX) Time–Resolved Absorption and Resonance FT–IR and Raman Biospectroscopy and Density Functional Theory (DFT) Investigation of Vibronic–Mode Coupling Structure. Am J Opt Photonics. 2019;7(1):18-27. doi: 10.11648/j.ajop.20190701.13
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Download@article{10.11648/j.ajop.20190701.13,
author = {Alireza Heidari and Jennifer Esposito and Angela Caissutti},
title = {Antillatoxin (ATX) Time–Resolved Absorption and Resonance FT–IR and Raman Biospectroscopy and Density Functional Theory (DFT) Investigation of Vibronic–Mode Coupling Structure},
journal = {American Journal of Optics and Photonics},
volume = {7},
number = {1},
pages = {18-27},
doi = {10.11648/j.ajop.20190701.13},
url = {https://doi.org/10.11648/j.ajop.20190701.13},
eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajop.20190701.13},
abstract = {Antillatoxin (ATX) is a potent lipopeptide neurotoxin produced by the marine cyanobacterium Lyngbya majuscula. ATX activates voltage–gated sodium channels, which can cause cell depolarisation, NMDA–receptor over activity, excess calcium influx and neuronal necrosis. Parameters such as FT–IR and Raman vibrational wavelengths and intensities for single crystal Antillatoxin are calculated using density functional theory and were compared with empirical results. The investigation about vibrational spectrum of cycle dimers in crystal with carboxyl groups from each molecule of acid was shown that it leads to create Hydrogen bonds for adjacent molecules. The current study aimed to investigate the possibility of simulating the empirical values. Analysis of vibrational spectrum of Antillatoxin is performed based on theoretical simulation and FT–IR empirical spectrum and Raman empirical spectrum using density functional theory in levels of HF/6–31G*, HF/6–31++G**, MP2/6–31G, MP2/6–31++G**, BLYP/6–31G, BLYP/6–31++G**, B3LYP/6–31G and B3LYP6–31–HEG**. Vibration modes of methylene, carboxyl acid and phenyl cycle are separately investigated. The obtained values confirm high accuracy and validity of results obtained from calculations.},
year = {2019}
}
TY - JOUR T1 - Antillatoxin (ATX) Time–Resolved Absorption and Resonance FT–IR and Raman Biospectroscopy and Density Functional Theory (DFT) Investigation of Vibronic–Mode Coupling Structure AU - Alireza Heidari AU - Jennifer Esposito AU - Angela Caissutti Y1 - 2019/07/13 PY - 2019 N1 - https://doi.org/10.11648/j.ajop.20190701.13 DO - 10.11648/j.ajop.20190701.13 T2 - American Journal of Optics and Photonics JF - American Journal of Optics and Photonics JO - American Journal of Optics and Photonics SP - 18 EP - 27 PB - Science Publishing Group SN - 2330-8494 UR - https://doi.org/10.11648/j.ajop.20190701.13 AB - Antillatoxin (ATX) is a potent lipopeptide neurotoxin produced by the marine cyanobacterium Lyngbya majuscula. ATX activates voltage–gated sodium channels, which can cause cell depolarisation, NMDA–receptor over activity, excess calcium influx and neuronal necrosis. Parameters such as FT–IR and Raman vibrational wavelengths and intensities for single crystal Antillatoxin are calculated using density functional theory and were compared with empirical results. The investigation about vibrational spectrum of cycle dimers in crystal with carboxyl groups from each molecule of acid was shown that it leads to create Hydrogen bonds for adjacent molecules. The current study aimed to investigate the possibility of simulating the empirical values. Analysis of vibrational spectrum of Antillatoxin is performed based on theoretical simulation and FT–IR empirical spectrum and Raman empirical spectrum using density functional theory in levels of HF/6–31G*, HF/6–31++G**, MP2/6–31G, MP2/6–31++G**, BLYP/6–31G, BLYP/6–31++G**, B3LYP/6–31G and B3LYP6–31–HEG**. Vibration modes of methylene, carboxyl acid and phenyl cycle are separately investigated. The obtained values confirm high accuracy and validity of results obtained from calculations. VL - 7 IS - 1 ER -
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