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dissertation代寫片斷:Glantamine,

瀏覽: 日期:2020-01-13

Glantamine, its target Acetylcholinesterase (AChE) and interactions

Contents

essay技巧_critical essay怎么写_expository essay範例 1, Introduction

2

essay技巧_critical essay怎么写_expository essay範例 2, Ligand - Galantamine (GNT)

2

2.1, Structural description

2

2.2, MM2 energy minimization

3

2.3, Drug likeness assessment

3

3, Acetylcholinesterase(AChE) (PDB 1W6R)

4

3.1, Primary structural information

4

essay技巧_critical essay怎么写_expository essay範例 3.2, Secondary Structural Information

5

3.3 Three Dimensional structure

6

essay技巧_critical essay怎么写_expository essay範例 4, Protein-ligand interactions

9

4.1, General view of interactions with in GNT-AchE complex

9

essay技巧_critical essay怎么写_expository essay範例 4.2,Comments on the fit of ligand into binding site

12

5, Conclusion

12

6, References

12

 

1, Introduction

Galantamine (GNT) (2D structure showed in Fig 1) is a tertiary alkaloid extracted from several species of Amarylidacae, discovered more than 52 years ago, it has been tested in various neurological applications and has been proved to be a potent reversible inhibitor to AChE. Details of this compound are provided from different perspectives in this part.

2, Ligand - Galantamine (GNT)

2.1 Structural description


Fig 1: 2D structure of GNT

essay技巧_critical essay怎么写_expository essay範例 Table 1: Basic chemistry information of GNT (information gathered form ChemOffice 2004)

essay技巧_critical essay怎么写_expository essay範例 Common name

essay技巧_critical essay怎么写_expository essay範例 Galantamine (GNT)

Chemical Formula

C17H21NO3

essay技巧_critical essay怎么写_expository essay範例 CAS number

357-70-0

essay技巧_critical essay怎么写_expository essay範例 IUPAC Name

(4aS,6R,8aS)- 5,6,9,10,11,12- hexahydro- 3-methoxy- 11-methyl- 4aH- 1benzofuro3a,3,2-ef2benzazepin- 6-ol

Smiles string

HC@12CC@@H(O)C=CC@11CCN(C)CC3=CC=C(OC)C(O2)=C13

essay技巧_critical essay怎么写_expository essay範例 Chiral Atom Count

3

essay技巧_critical essay怎么写_expository essay範例 Chiral Atoms

essay技巧_critical essay怎么写_expository essay範例 C3 C41 C42

essay技巧_critical essay怎么写_expository essay範例 Number of rings

4

Bond Count

45

essay技巧_critical essay怎么写_expository essay範例 Log P

1.2

essay技巧_critical essay怎么写_expository essay範例 Aromatic Bond

6

MR

84.22cm3/mol

CMR

essay技巧_critical essay怎么写_expository essay範例 7.9778

Molar Refractivity

78.20 cm3/mol

essay技巧_critical essay怎么写_expository essay範例 Normal Boiling Point

817.71 K

essay技巧_critical essay怎么写_expository essay範例 Henry's Constant (H)

10.37

Freezing Point

542.75 K

Melting point

578.64 K

Critical temp

855.94 K

Critical Pressure

23.35 bar

Critical Volume

803.50 cm3/mol

essay技巧_critical essay怎么写_expository essay範例 Gibbs Energy

151.32 kJ/mol

Heat of Formation

-255.66kJ/mol

2.2, MM2 energy minimization

In order to get a more stable and low-energy conformation, which is more likely to present in interaction between GNT and target protein, we run a MM2 energy minimization and output shows that orientation of functional groups in GNT change significantly, which can be observed very obviously in Figure 2.

essay技巧_critical essay怎么写_expository essay範例 Figure 2, Sequence of pictures showing 3D structure and Connolly surface of GNT before (A, C) and after (B, D) MM2 energy minimization, GNT is rendered as a ball-and-stick model and the surface is rendered in transparent solid model. This view is generated by Chem3D Ultra.


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