In the current research, structure of Single-Walled Carbon Nanotubes (SWCNT) and Multi-Walled Carbon Nanotubes (MWCNT) was investigated by Attenuated Total Reflectance Fourier Transform Infrared (ATR-FTIR) and Raman spectroscopies and it was combined with Carbon nanotubes to evaluate its ability in act as radar absorber for interpreting infrared and Raman spectra of human cancer cells, tissues and tumors. In order to structurally characterize the sample and to determine characteristics related to degree of wave absorption by the sample, some analyses such as Back Scattering Raman, Attenuated Total Reflectance Fourier Transform Infrared Biospectroscopy (ATR-FTIR), X-Ray Diffraction (XRD) and Network Analyzer (NA) were used. The structure of Single-Walled Carbon Nanotubes (SWCNT) and Multi-Walled Carbon Nanotubes (MWCNT) was clearly observable through active modes of Raman spectra and results of X-Ray Diffraction (XRD). According to Network Analyzer (NA) spectrum analysis, the effect of nanotubes on wave absorption characteristics of sample was determined for interpreting infrared and Raman spectra of human cancer cells, tissues and tumors.
Parameters such as FT -IR and Raman vibrational wavelengths and intensities for single crystal Symbiodinolide 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 Symbiodinolide 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.Molecular structure of Symbiodinolide .Heidari A (2019) Symbiodinolide 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
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.
Details of CalculationsAll calculations of molecular orbital in the base of ab are performed by Gaussian 09. In calculation process, the structure of Kalkitoxin molecule (Figure 1) is optimized and FT-IR and Raman wavenumbers are calculated using HF/6-31G
Coronavirus nanoparticles show a strong peak of Plasmon absorption in ultraviolet–visible zone. A strong interaction exists between the surface of Coronavirus nanoparticles and Bcr–Abl tyrosine–kinase inhibitors (TKI) such as Imatinib (STI571), Nilotinib (AMN107), Dasatinib (BMS–345825), Bosutinib (SKI–606), Ponatinib (AP–24534) and Bafetinib (INNO–406). Bcr–Abl tyrosine–kinase inhibitors (TKI) such as Imatinib (STI571), Nilotinib (AMN107), Dasatinib (BMS–345825), Bosutinib (SKI–606), Ponatinib (AP–24534) and Bafetinib (INNO–406) cause to aggregation of Coronavirus nanoparticles linked to DNA/RNA and hence, lead to widening of peak Plasmon of Coronavirus nanoparticles surface at 550 (nm) and emerging a new peak at higher wavelength. In the current project, this optical characteristic of Coronavirus nanoparticles is used to time investigate of interaction between different Bcr–Abl tyrosine–kinase inhibitors (TKI) such as Imatinib (STI571), Nilotinib (AMN107), Dasatinib (BMS–345825), Bosutinib (SKI–606), Ponatinib (AP–24534) and Bafetinib (INNO–406) and Coronavirus nanoparticles. The results were shown that Bcr–Abl tyrosine–kinase inhibitors (TKI) such as Imatinib (STI571), Nilotinib (AMN107), Dasatinib (BMS–345825), Bosutinib (SKI–606), Ponatinib (AP–24534) and Bafetinib (INNO–406) with shorter chain length interact faster with Coronavirus nanoparticles. Therefore, a simple and fast method for identification of Bcr–Abl tyrosine–kinase inhibitors (TKI) such as Imatinib (STI571), Nilotinib (AMN107), Dasatinib (BMS–345825), Bosutinib (SKI–606), Ponatinib (AP–24534) and Bafetinib (INNO–406) with various chain length using red shift in surficial Plasmon absorption is presented.
Cholera toxin (also known as choleragen and sometimes abbreviated to CTX, Ctx or CT) is AB5 multimeric protein complex secreted by the bacterium Vibrio cholerae. CTX is responsible for the massive, watery diarrhea characteristic of cholera infection. It is a member of the Heat-labile enterotoxin family. Parameters such as FT -IR and Raman vibrational wavelengths and intensities for single crystal Cholera Toxin 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 Cholera Toxin 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.
Molecular structure of Cholera Toxin [1-42].Heidari A (2019) Cholera toxin 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
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