Alzheimer disease, amyloid precursor ,tau protein ,CADD software ,docking software ,ligand and receptors .

2. What is a drug?
A drug is a chemical which is given to patient
in order to treat ,prevent or diagnose a
disease.

3. Introduction to drug design
 It mainly referred as rational drug design.
 It used for the invention of finding new drugs based on the
knowledge of the biological target.
 Use of computer technology to know modeling of drugs
known as the “computer aided drug design”(CADD).
 It is sometimes known as the “structure based drug design”.
 It involves physiochemical properties and ADME
characterstics along with pharmacodynamics.

4. Alzheimer’s disease
pathophysiology and treatment
Alzheimer’s disease(AD) is simply known as chronic
neurodegenerative disease .
 SPECIALITY:- Neurology
 SYMPTOMS:- Problems with language & memory
loss
 USUAL ONSET:- Over 65years old
 DURIATION:- Long term
 RISK FACTORS:- Hypertension
 DIAGNOSTIC METHOD:- Normal ageing
 MEDICATION:- Acetylcholine esterase
inhibitors
No cure exist ,but medication and management strategies may
improve symptoms.

5. Drug Targets
 Receptors:-
1) Beta- amyloid precursor protein
2) Tau protein
3) Acetylcholinesterase
 Ion channels:-
1) Ligand gated ion channel
2) Voltage gated ion channel
 Enzymes:-
1) Protease enzyme
 Nucleic acid:-
1) DNA
2) RNA

6. Beta-amyloid precursor protein
 Amyloid –beta precursor protein is an important example. It is a
large membrane protein that plays important role in neutral growth
and repair .
 A corrupted form can destroy nerve cells, leading memory loss
thought and memory in AD.
 It contain ,a polypeptide containing 37-49 amino acid residue,
amyloid fibrillar form primary component of amyloid plaques
found in brain.

7. What is CADD?
CADD basically refers to the computer aided drug design.
Advantages of CADD are:
 Fast
 Economical
 Manpower
 Fast computing

8. Modeling & experimentation:-
Download protein from PBD(5NDF)
Software chimera separate ligand & receptor
Ligand open than chose torsions make all active bonds
non rotate than click on torsions tree set no of torsions

9. Modeling &experimentation
Save ligand as PDBQT.
Receptor is prepared by auto dock software
Open receptor than remove water and addition of H bonds .
Preparation of a grid box

10. Open macromolecule than set map types
Open ligand than grid box center than click on the center
on ligands save GPF file
Run autogrid
Auto dock software

11. Open macromolecule than click set rigid file name
Open ligand than click on no of GA runs-10 than accept
docking and than output.
Than validation procedure.

12. Than we make 50 analogues of receptor(Lu2)
Calculate binding energy of analogues
Virtual screening is the last step of
experimentation& modeling.

13. Receptor