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dissertation代写片断:Glantamine,

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Glantamine, its target Acetylcholinesterase (AChE) and interactions

Contents

1, Introduction

2

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

3.2, Secondary Structural Information

5

3.3 Three Dimensional structure

6

4, Protein-ligand interactions

9

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

9

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

Table 1: Basic chemistry information of GNT (information gathered form ChemOffice 2004)

Common name

Galantamine (GNT)

Chemical Formula

C17H21NO3

CAS number

357-70-0

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

Chiral Atom Count

3

Chiral Atoms

C3 C41 C42

Number of rings

4

Bond Count

45

Log P

1.2

Aromatic Bond

6

MR

84.22cm3/mol

CMR

7.9778

Molar Refractivity

78.20 cm3/mol

Normal Boiling Point

817.71 K

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

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.

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.