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Neurotoxin and Alpha-Neurotoxin Time-Resolved Absorption and Resonance FT-IR and Raman Bio spectroscopy and Density Functional Theory (DFT) Investigation of Vibrionic-Mode Coupling Structure in Vibrational Spectra Analysis| Biomed Grid

Journal: American Journal of Biomedical Science & Research (Vol.3, No. 6)

Publication Date:

Authors : ; ;

Page : 550-563

Keywords : Vibrionic Structure; Vibrational Spectra Analysis; Density Functional Theory (DFT); Alpha-Neurotoxin; non-Focal Functions of Becke; Correlation Functions of Lee-Yang-Parr; Time-Resolved Absorption and Resonance; FT-IR and Raman Bio spectroscopy;

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α-Neurotoxins are a group of neurotoxic peptides found in the venom of snakes in the families Elapidae and Hydrophiidae. They can cause paralysis, respiratory failure, and death. Members of the three-finger toxin protein family, they are antagonists of post-synaptic nicotinic acetylcholine receptors (nAChRs) in the neuromuscular synapse that bind competitively and irreversibly, preventing synaptic acetylcholine (ACh) from opening the ion channel. Over 100 α-neurotoxins have been identified and sequenced. Parameters such as FT-IR and Raman vibrational wavelengths and intensities for single crystal Neurotoxin and Alpha-Neurotoxin 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 bounds for adjacent molecules. The current study aimed to investigate the possibility of simulating the empirical values. Analysis of vibrational spectrum of Alpha-Neurotoxin is performed based on theoretical simulation and FT- IR empirical spectrum and Raman empirical spectrum using density functional theory in levels of F/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 [1-42] (Figure 1)

Last modified: 2019-07-23 14:39:46