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Investigation of the Inclusions of β-Cyclodextrin and Its Derivatives with Drugs by Molecular Dynamics Simulation

Author: FengZhi
Tutor: FengZuo
School: Beijing University of Chemical Technology
Course: Microbial and Biochemical Pharmacy
Keywords: Molecular dynamics simulations β-cyclodextrin Maltosyl -β-cyclodextrin Hydroxypropyl-β- cyclodextrin Caffeine Stable Dehydrocholic acid Prostaglandin E1
CLC: TQ461
Type: Master's thesis
Year: 2010
Downloads: 248
Quote: 4
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Abstract


Molecular dynamics simulation means for multi-body system of nuclei and electrons , each nucleus is treated as all other nuclei and electrons experience a potential field under Newton's law of motion of the particles in the system , and then get the trajectory , and then draw the structure of matter and the properties calculated in accordance with the methods of statistical physics . This thesis is to study the caffeine, stability, four drugs were dehydrocholic acid and prostaglandin E1 and β-cyclodextrin and its derivatives ( maltose - of β- cyclodextrin , hydroxypropyl -β -cyclodextrin complex ) formed molecular dynamics simulations (molecular dynamics simulation, MD) in an aqueous system compared with each other , in order to identify suitable for the different molecular structure of the drug molecule drug transport carrier . The topics use of the most commonly used molecular dynamics simulation software - GROMACS force field application GROMOSS 96 simulated 20 ns , also uses a lot of auxiliary analysis calculation software , such as Accelrys viewerpro , Matlab, Chemdraw , Origin , etc. . Different for each drug and three cyclodextrin complex system simulation , carried out for each system role data can rmsd , conformational change , hydrogen bonding, the radial distribution function , and dihedral analysis. The results show that β-cyclodextrin has limitations as a drug carrier , for these four drugs , only suitable for the caffeine so that no branched chain of small molecules ; maltosyl -β-cyclodextrin as the drug of choice of the appropriate pharmaceutical carrier , in the the present study, only the unstable molecules and prostaglandin E1 molecules apply such a pharmaceutical carrier ; hydroxypropyl-β- cyclodextrin can be used as a pharmaceutical carrier for four drugs , both in energy , stability and other data have very good results.

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