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

Abstract

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

Hereditary immunity in cancer

“…This research presents a comparative study for min-max constrained optimization using PSO and DE. The comparison is performed on eight benchmark functions f1-f8 [312][313][314][315][316][317][318][319][320][321][322]. New findings have been discovered for the PSO algorithm and the comparison results in this report show that DE generally is better than PSO in term of solution accuracy and robustness in almost all the problems.…”

“…Diagnosis of gastric cancer at first are obtained from laboratory tests and biopsy of stomach with endoscopy. In the next step, cancer may be treated with Surgery, radiation therapy, chemotherapy or immunotherapy [267][268][269][270][271][272][273][274][275][276][277][278][279][280][281][282][283][284]. Lung cancer is one of the deadliest cancers, such that it causes more deaths compared to breast cancer, colon cancer and prostate cancer and it is mainly because it cannot be diagnosed at early stages due to shortage of symptoms, such that survival rate of patients for 5 years after surgery is only 14%; while diagnosing the disease at early stages increases this probability to 70%.…”