In order to explore the influence of methylation on molecular characteristics, the molecular properties of cytosine and cytosine deoxynucleotides before and after methylation were compared through a computer-simulated prediction under the density functional theory method, including the natural charge distribution, infrared vibration spectrum, ultraviolet absorption spectrum, and the change of the energy gap of the front molecular orbital. The results showed that with the methylation of cytosine and cytosine deoxynucleotides, the amino nucleophilic ability and molecular activity of cytosine and cytosine deoxynucleotides were improved. In addition, it had obvious ultraviolet characteristic absorption spectrum after methylation, which could be used for qualitative analysis of cytosine and cytosine deoxynucleotide methylation. And the nucleophilic ability and molecular activity of cytosine and cytosine deoxynucleotides were improved after methylation, which could have an important effect on DNA inheritance.
In order to study the molecular properties and pharmacological activity of artemisinin, computer high performance computing (HPC) and density functional theory (DFT) were used to simulate and calculate the structure of this drug. The microscopic structure characteristics of artemisinin were obtained, the electrostatic potential (ESP) distribution and its infrared spectrum (IR), ultraviolet-visible absorption spectrum (UV) and fluorescence spectra in artemisinin were simulated and predicted. It was concluded that artemisinin could be used for characteristic absorption detection of infrared vibration, and artemisinin could be quantitatively detected by ultraviolet absorption spectrum and molecular fluorescence spectrum. More importantly, it was confirmed that artemisinin molecules required low energy to be activated, and had active molecules of nucleophilic and electrophilic reactions. It was expected to provide reference and guidance for the structural properties of artemisinin and the modification of artemisinin-like drugs molecules.
KEYWORDS: Spectrum analysis, Ions, Chemical species, Infrared radiation, Computer simulations, Molecules, Uranium, Metals, Local area networks, Chemical analysis
In order to improve the water solubility of perhydroxycalix[4]arenes, computer simulation prediction was used to explore the gradual substitution of methylene groups(-CH2-) by imino groups(-NH-) in perhydroxycalix[4]arenes. The structural characteristics and spectroscopic properties of the complexes obtained by forming new ligands combined with uranyl ions were studied. And the recognition ability and binding force of the uranyl ion of the new complex formed after being replaced. The chemical stability of each complex was explored, and it was finally found that after all “-CH2-” were replaced by imino groups “-NH-”, the formed complexes had obvious advantages in chemical stability and binding force to uranyl ions.
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