Dissertation > Excellent graduate degree dissertation topics show

Investigations on the Site-preference of Nucleic Acid Hydrogen Bonding to Quercetin

Author: YuZuo
Tutor: WangChangSheng
School: Liaoning Normal University
Course: Physical and chemical
Keywords: Quercetin nucleic acid Hydrogen bond Binding energy Natural bond orbital(NBO) analysis Atoms in molecules (AIM) analysis
CLC: O641.3
Type: Master's thesis
Year: 2013
Downloads: 4
Quote: 0
Read: Download Dissertation

Abstract


Exploring binding features between small drug molecule and biomolecule is particularlyimportant because it can provide valuable information for deeply understanding theinteraction mechanism and therefore rationally designing, modifying and screening of newdrugs.In this paper, the site-preference of the nucleic acid bases A, C, G, T and U hydrogenbonding to the small medical molecule quercetin is investigated using the density functionaltheory method. The stable hydrogen-bonded complexes were located at the B3LYP/6-31G(d)level of theory. The binding energies for these complexes were further evaluated at theB3LYP/6-311++G(3df,2p) level of theory with the basis set superposition error corrections.The results indicate that quercetin can interact with uracil or thymine through five bindingsites which herein we refer to as Site qu1, Site qu2, Site qu3, Site qu4, and Site qu5, anduracil (or thymine) can interact with quercetin through three binding sites which herein werefer to as Site u1, Site u2, and Site u3(or Site t1, Site t2, and Site t3). We find that once thebinding site of quercetin is fixed, the hydrogen bonds formed through uracil Site u1orthrough thymine Site t1are the strongest while those formed through uracil Site u2or throughthymine Site t2are the weakest; when the binding site of uracil or thymine is held, thehydrogen bonds formed through quercetin Site qu1are the strongest, those formed throughquercetin Site qu5are the next, while those formed through quercetin Site qu3are the weakest.Quercetin can interact with adenine forming fifteen stable hydrogen-bonded complexes.When the site of querctien is held, the ability of hydrogen bonds formed from N-H of afive-member ring is stronger than the N-H of a six-member ring of the adenine; the hydrogenbonds formed from the lone pair of nitrogen of six-member ring is stronger than the one offive-member ring of the adenine; the hydrogen bond formed through quercetin Site qu1is thestrongest. The atoms in molecules analysis and the natural bond orbital analysis were furthercarried out to explore the interaction natures for these hydrogen-bonded complexes.

Related Dissertations

  1. Preliminary Study of Phosphorylation Effect on UGT1A3 Metabolism Activity Towards Drugs,R346
  2. Some Fluorescence Quenching Spectral Analysis Interacted with Bio-related Molecules,X832
  3. Changes of Immunologic Function in Patients with Chronic Obstructive Pulmonary Disease and the Intervention by BCG Polysaccharides Nucleic Acid,R563.9
  4. Effects of Quercetin on Human Bladder Cancer Cells (EJ) and STAT3 Signaling Pathway,R737.14
  5. Taxifolin , quercetin on LPS-induced abortion mouse macrophages affect the uterus,R285.5
  6. Hydrogen complex photochemical Theoretical Study,O641.1
  7. O Single- amino- phenyl-substituted porphyrin derivatives and research,O626
  8. Preparation and Characterization of the Monoclonal Antibodies against Influenza a (H1N1) Virus,R392.1
  9. Preliminary Comparative and Mechanistic Investigation of a Series of Flavonoids on the Platelet Aggregation, Free Radical Removal and Interaction with Bovine Serum Albumin,R151
  10. Research of the Mechanism for Weakening the Hydrogen Bond in Starch,TS231
  11. Design and Synthesis of a Biomimetic Complex of Heme C_i,O621.13
  12. Microplate-nucleotide Hybridization Based Elisa-like Assay for Detection of DNA Binding Protein,Q503
  13. Net Signal Spectral Analysis of Multi-component Drugs and Polyelectrolyte Protection of Quantum Dots and Its Application in Nucleic Acid Detection,R91
  14. Synthesis and Characterization of Main Chain Supramolecular Liquid Crystals Through Intermolecular Hydrogen-bonding,O753.2
  15. Solubilizing excipients on the thermal properties of flavonoids Drug Effects,TQ463
  16. Study of the Photoinduced Dynamics of Adenine and Its Derivative,Q526.2
  17. Electroless Ni-Pon the Bulk Nanocrystalline Ingot Iron,TQ153.1
  18. Effect of Quercetin on the Oxidative Damage Induced by Alcohol-iron and Expression of Iron-metabolism Related Genes,R285.5
  19. The Protective and Therapeutic Effect of Dietary Nucleic Acid (zhen Ao Gan Tai) on Alcohol Liver Disease in Rats,R575
  20. Effect of Quercetin/hemeoxygenase-1/bilirubin System on Ethanol-induced Injury of Rat Hepatocytes,R285.5
  21. Amphiphilic substances and metal complexes with DNA research,Q52

CLC: > Mathematical sciences and chemical > Chemistry > Physical Chemistry ( theoretical chemistry ),chemical physics > Structural Chemistry > Molecular interactions,supramolecular chemistry
© 2012 www.DissertationTopic.Net  Mobile