| Peer-Reviewed

Antillatoxin (ATX) Time–Resolved Absorption and Resonance FT–IR and Raman Biospectroscopy and Density Functional Theory (DFT) Investigation of Vibronic–Mode Coupling Structure

Received: 8 April 2019     Accepted: 3 June 2019     Published: 13 July 2019
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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.

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

Keywords

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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[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.
[102] A. Heidari, “Cavity Ring–Down Spectroscopy (CRDS), Circular Dichroism Spectroscopy, Cold Vapour Atomic Fluorescence Spectroscopy and Correlation Spectroscopy Comparative Study on Malignant and Benign Human Cancer Cells and Tissues with the Passage of Time under Synchrotron Radiation”, Enliven: Challenges Cancer Detect Ther 4 (2): e001, 2017.
[103] A. Heidari, “Laser Spectroscopy, Laser–Induced Breakdown Spectroscopy and Laser–Induced Plasma Spectroscopy Comparative Study on Malignant and Benign Human Cancer Cells and Tissues with the Passage of Time under Synchrotron Radiation”, Int J Hepatol Gastroenterol, 3 (4): 079–084, 2017.
[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.
[106] A. Heidari, “Electron Phenomenological Spectroscopy, Electron Paramagnetic Resonance (EPR) Spectroscopy and Electron Spin Resonance (ESR) Spectroscopy Comparative Study on Malignant and Benign Human Cancer Cells and Tissues with the Passage of Time under Synchrotron Radiation”, Austin J Anal Pharm Chem. 4 (3): 1091, 2017.
[107] A. Heidari, “Therapeutic Nanomedicine Different High–Resolution Experimental Images and Computational Simulations for Human Brain Cancer Cells and Tissues Using Nanocarriers Deliver DNA/RNA to Brain Tumors under Synchrotron Radiation with the Passage of Time Using Mathematica and MATLAB”, Madridge J Nano Tech. Sci. 2 (2): 77–83, 2017.
[108] A. Heidari, “A Consensus and Prospective Study on Restoring Cadmium Oxide (CdO) Nanoparticles Sensitivity in Recurrent Ovarian Cancer by Extending the Cadmium Oxide (CdO) Nanoparticles–Free Interval Using Synchrotron Radiation Therapy as Antibody–Drug Conjugate for the Treatment of Limited–Stage Small Cell Diverse Epithelial Cancers”, Cancer Clin Res Rep, 1: 2, e001, 2017.
[109] A. Heidari, “A Novel and Modern Experimental Imaging and Spectroscopy Comparative Study on Malignant and Benign Human Cancer Cells and Tissues with the Passage of Time under White Synchrotron Radiation”, Cancer Sci Res Open Access 4 (2): 1–8, 2017.
[110] A. Heidari, “Different High–Resolution Simulations of Medical, Medicinal, Clinical, Pharmaceutical and Therapeutics Oncology of Human Breast Cancer Translational Nano Drugs Delivery Treatment Process under Synchrotron and X–Ray Radiations”, J Oral Cancer Res 1 (1): 12–17, 2017.
[111] A. Heidari, “Vibrational Decihertz (dHz), Centihertz (cHz), Millihertz (mHz), Microhertz (μHz), Nanohertz (nHz), Picohertz (pHz), Femtohertz (fHz), Attohertz (aHz), Zeptohertz (zHz) and Yoctohertz (yHz) Imaging and Spectroscopy Comparative Study on Malignant and Benign Human Cancer Cells and Tissues under Synchrotron Radiation”, International Journal of Biomedicine, 7 (4), 335–340, 2017.
[112] A. Heidari, “Force Spectroscopy and Fluorescence Spectroscopy Comparative Study on Malignant and Benign Human Cancer Cells and Tissues with the Passage of Time under Synchrotron Radiation”, EC Cancer, 2 (5), 239–246, 2017.
[113] A. Heidari, “Photoacoustic Spectroscopy, Photoemission Spectroscopy and Photothermal Spectroscopy Comparative Study on Malignant and Benign Human Cancer Cells and Tissues with the Passage of Time under Synchrotron Radiation”, BAOJ Cancer Res Ther, 3: 3, 045–052, 2017.
[114] A. Heidari, “J–Spectroscopy, Exchange Spectroscopy (EXSY), Nuclear Overhauser Effect Spectroscopy (NOESY) and Total Correlation Spectroscopy (TOCSY) Comparative Study on Malignant and Benign Human Cancer Cells and Tissues under Synchrotron Radiation”, EMS Eng Sci J, 1 (2): 006–013, 2017.
[115] A. Heidari, “Neutron Spin Echo Spectroscopy and Spin Noise Spectroscopy Comparative Study on Malignant and Benign Human Cancer Cells and Tissues with the Passage of Time under Synchrotron Radiation”, Int J Biopharm Sci, 1: 103–107, 2017.
[116] A. Heidari, “Vibrational Decahertz (daHz), Hectohertz (hHz), Kilohertz (kHz), Megahertz (MHz), Gigahertz (GHz), Terahertz (THz), Petahertz (PHz), Exahertz (EHz), Zettahertz (ZHz) and Yottahertz (YHz) Imaging and Spectroscopy Comparative Study on Malignant and Benign Human Cancer Cells and Tissues under Synchrotron Radiation”, Madridge J Anal Sci Instrum, 2 (1): 41–46, 2017.
[117] A. Heidari, “Two–Dimensional Infrared Correlation Spectroscopy, Linear Two–Dimensional Infrared Spectroscopy and Non–Linear Two–Dimensional Infrared Spectroscopy Comparative Study on Malignant and Benign Human Cancer Cells and Tissues under Synchrotron Radiation with the Passage of Time”, J Mater Sci Nanotechnol 6 (1): 101, 2018.
[118] A. Heidari, “Fourier Transform Infrared (FTIR) Spectroscopy, Near–Infrared Spectroscopy (NIRS) and Mid–Infrared Spectroscopy (MIRS) Comparative Study on Malignant and Benign Human Cancer Cells and Tissues under Synchrotron Radiation with the Passage of Time”, Int J Nanotechnol Nanomed, Volume 3, Issue 1, Pages 1–6, 2018.
[119] A. Heidari, “Infrared Photo Dissociation Spectroscopy and Infrared Correlation Table Spectroscopy Comparative Study on Malignant and Benign Human Cancer Cells and Tissues under Synchrotron Radiation with the Passage of Time”, Austin Pharmacol Pharm, 3 (1): 1011, 2018.
[120] A. Heidari, “Novel and Transcendental Prevention, Diagnosis and Treatment Strategies for Investigation of Interaction among Human Blood Cancer Cells, Tissues, Tumors and Metastases with Synchrotron Radiation under Anti–Cancer Nano Drugs Delivery Efficacy Using MATLAB Modeling and Simulation”, Madridge J Nov Drug Res, 1 (1): 18–24, 2017.%%
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    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

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    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

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    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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  • @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}
    }
    

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  • 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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Author Information
  • Faculty of Chemistry, California South University, Irvine, USA

  • Faculty of Chemistry, California South University, Irvine, USA

  • Faculty of Chemistry, California South University, Irvine, USA

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