Density Functional Model of Raman Spectra for the Seminiferous Tubules of Hind Limb Unloaded Mouse

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Abstract
A model Raman spectrum is constructed by using density functional theory to track amino acid changes in the seminiferous tubules of hindlimb unloaded (HU) mouse. A B3LYP functional with 6-31G* polarization basis sets is used in the calculations. A number of features in the model are comparable to the experimentally obtained spectrum collated with 785 nm laser from the testicular tissues of the male mice unloaded for two weeks. The comparison of the theoretical and the experimental Raman spectra indicate that the hydroxyproline and the tryptophan are the major amino acids in the seminiferous tubules. We further show that the changes in these molecules resulted in disruption of testicular seminiferous tubules leading to pathological conditions including epithelial atrophy, tubular shrinkage and expansion of lumens. Our observations indicate that the density functional theory model of the Raman spectra have the potential to precisely predict and analyze the features of the experimental spectra in the testicular tissues of HU mice.

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