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On Investigations between Small Molecule Drugs and Serum Albumins by Optical Spectroscopy and Molecular Computational Modeling

Author: GongQiaoLing
Tutor: HuXinGen
School: Wenzhou University
Course: Physical and chemical
Keywords: Drug small molecules Serum albumin Fluorescence spectroscopy UV-visible absorption spectrum Homology modeling Docking
CLC: R96
Type: Master's thesis
Year: 2011
Downloads: 85
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Abstract


Studied in terms of the structure and energy three purine analogs (allopurinol (Allopurinol, ALP), acyclovir (acyclovir, ACV), and 8 - azaguanine (8-Azaguanine ,8-Azan)) and serum the interaction between albumin, it can help us to elucidate the molecular mechanisms related to drug action, such as drug metabolism, drug transport, drug distribution and protein conformational changes, so as to enhance the basic understanding of drug action, to promote to achieve effective treatment the development of the drug. So far, of the three drugs and serum albumin interaction studies have not been reported, and bovine serum albumin (BSA) and human serum albumin (HSA) structural homology and similarity from physical chemistry angle in-depth study of three drugs and Two Serum Albumin undoubtedly has important theoretical significance. Innovative research papers from the following aspects: (1) the use of means of homology modeling, has not yet determined the three-dimensional crystal structure of the BSA. (2) using a combination of experimental and computational simulation methods to study the interaction of the of above drug molecules with serum albumin, which the two experimental results do (such as binding sites, binding sites, protein conformational changes, etc.). (3) were used the structural similarity drug molecules and serum albumin experiments investigated the difference between their interactions, and thus a more profound understanding of the drug's potency. The main contents of this thesis can be divided into three parts - the first part: Tris-HCl buffer solution pH = 7.40, using fluorescence spectroscopy, UV-visible absorption spectra, combined with homology modeling and molecular docking technology , to inhibit the interaction between the uric acid synthetic drugs allopurinol alcohol with HSA and BSA two serum albumin. Established by means of homology modeling, three-dimensional crystal structure model of the BSA. Theoretical studies of the molecular docking, allopurinol in the ratio of the HSA in a more hydrophobic environment in BSA, indicating that the formation of hydrogen bonds can increase the stability of the drug - protein complexes, HSA than BSA shows higher affinity. Part II: the integrated use of fluorescence spectroscopy, UV-visible absorption spectroscopy, as well as homologous andMolecular docking technology to study the interaction of the antiviral drugs acyclovir and BSA. Homology modeling and theoretical studies indicate that based on the molecular docking, ACV is bovine serum albumin in a more hydrophilic environment, the formation of hydrogen bonding to increase the stability of the complexes of the ACV-BSA, and BSA have a high affinity . Part III: 8-Azan and BSA to anti-cancer drugs using fluorescence spectroscopy, UV-visible absorption spectroscopy, homology modeling and molecular docking technology 8-Azan and BSA interaction. Homology modeling and theoretical study based on molecular docking, 8-Azan and BSA bonding process, the the hydrophilic force and hydrogen bonds play a leading role. Theoretical studies to explain the phenomenon of fluorescence quenching between 8-Azan and BSA provides a good foundation for the structure.

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CLC: > Medicine, health > Pharmacy > Pharmacology
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