Cyanotoxin Time–Resolved Absorption and Resonance FT–IR and Raman Biospectroscopy and Density Functional Theory (DFT) Investigation of Vibronic–Mode Coupling Structure in Vibrational Spectra Analysis

Abstract

Cyanotoxins are toxins produced by bacteria called cyanobacteria (also known as blue-green algae). Cyanobacteria are found almost everywhere, but particularly in lakes and in the ocean where, under high concentration of phosphorus conditions, they reproduce exponentially to form blooms. Blooming cyanobacteria can produce cyanotoxins in such concentrations that they poison and even kill animals and humans. Cyanotoxins can also accumulate in other animals such as fish and shellfish, and cause poisonings such as shellfish poisoning. Parameters such as FT-IR and Raman vibrational wavelengths and intensities for single crystal Cyanotoxin 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 Cyanotoxin 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.

Okadaic Acid Time-Resolved Absorption and Resonance FT-IR and Raman Biospectroscopy and Density Functional Theory (DFT) Investigation of Vibronic-Mode Coupling Structure in Vibrational Spectra Analysis

“…Asthma is a chronic inflammatory lung disease that happens due to the respiratory infection triggered by the inhalation of allergens like tobacco smoke, air pollutants, genetic and environment factors [226][227][228][229][230][231][232] which leads to the release of histamine and leukotrienes from the mast cell in the lung. The high release of histamine due to allergic reactions is regulated by histamine H1 receptor [233][234][235]. Histamine affects the immune response and related functions in human through H1, H2, H3 and H4 receptors activation with their intracellular signals [236][237][238].…”

Hereditary immunity in cancer

“…According to the statistical results, we can see the high frequency of gastric cancer in, Japan, China, Central and South America, Eastern Europe and parts of the middle east. Higher rates usually have been seen group with lower socioeconomic [225][226][227][228][229][230][231][232][233][234][235][236][237][238][239][240][241]. Some signs of this cancer are indigestion or heartburn, vomiting, diarrhea, constipation and having blood in stool.…”

Okadaic Acid Time-Resolved Absorption and Resonance FT-IR and Raman Biospectroscopy and Density Functional Theory (DFT) Investigation of Vibronic-Mode Coupling Structure in Vibrational Spectra Analysis

“…Asthma is a chronic inflammatory lung disease that happens due to the respiratory infection triggered by the inhalation of allergens like tobacco smoke, air pollutants, genetic and environment factors [226][227][228][229][230][231][232] which leads to the release of histamine and leukotrienes from the mast cell in the lung. The high release of histamine due to allergic reactions is regulated by histamine H1 receptor [233][234][235]. Histamine affects the immune response and related functions in human through H1, H2, H3 and H4 receptors activation with their intracellular signals [236][237][238].…”