this presentation provides brief information about bioinformatics discipline and Molecular docking

1. WELCOME TO NAAC TEAM
BIOTECHNOLOGY STUDENTS AND STAFF

2. BRANCHES OF BIOTECHNOLOGY
 MICROBIOLOGY
 BIOCHEMISTRY
 CELL BIOLOGY
 BIOPHYSICS
 BIOINFORMATICS
 MOLECULAR BIOLOG
 IMMUNOLOGY
 BIOSTATISTICS

3. BIOINFORMATICS

4. BIOINFORMATICS
 Definition
 Scope/Application: Bio storage, Drug Design, Sequence analysis…etc
 Bio Data storage: Human genome project., gene, protein data storage
 Ex: NCBI, PDB, RCBI……
 Sequence analysis: DNA and protein detailed sequence analysis
 Ex: BLAST, FASTA, GenBank
 Drug Design and docking: Involves Computer aided drug design and track drug
target binding
 This computer aided drug design helps scientists and
 Researchers can test a drug before human trials with use of astonishing information
technology.
 Ex : Uniprot, SwissAdme

5. MOLECULAR DOCKING
 Molecular docking is a process
by which we can know the
compatability of two
molecules
 It is the process which describe
the “best-fit” orientation of a
ligand that binds to a particular
protein of interest.

6. Docking is like a LOCK and KEY
mechanism
 Molecular docking process ia also
known as “lock and key
mechanism”
 Like particular key is compatible
to particular lock……a Particular
ligand is compatible to particular
Protein
 This lock and key theory is
proposed by Emil Fischer

7. • Both are one and the same
Lock and key Ligand and protein

8. Ligand-protein binding.
The binding of ligand and protein requires series of steps
and enzymes as the process is highly specific

9. Importance of Molecular docking
Molecular
Docking
Determine lowest free enrgy
structure for the ligand
protein complex
Screening of side effects
caused by interactions
with other nolecules
To check the specificity of
potential drug against
homologous proteins
through docking
Study of geometry of
particular ligand
complex
Can be used to predict
pollutants that can be
degraded by enzymes
Used as tool to
predict protein-
protein interaction

10. Types of Docking
 Protein-Ligand
 Protein-Protein
 Protein-Nucleotide

11. Protein-Ligand complex
Protein-Protein complex
Protein-Nucleotide complex

12. Steps in Molecular docking
• Selection of target and preparing
• Selection of ligand
• Docking of particular ligand and
target
• Evaluating the results of docking

13. Softwares for Docking
 SANJEEVEENI(IIT DELHI)
 GOLD
 AUTODOCK
 ChemAxon
 Hex protein docking
 Hypercube
 Chemdoodle

14. BIOLOGICAL DATABASES

15. BIOLOGICAL DATABASES
NCBI(National center for bitechnology information)
• Detailed Information of nucleotide an protein
sequences of million’s of organisms
• Publications of various researches and BLAST

16. BIOLOGICAL DATABASES
SwissADME
 Free web tool to evaluate Pharmocokinetics,drug lieness and
medicinal chemistry frendlines of small moecues

17. BIOLOGICAL DATABASES
DRUGBANK
 It is a fully searchable in Silico drug resource that provides detailedinformation
about the dstructure,character and property of a drug

18. BIOLOGICAL DATABASES
PDB(Protein data bank)
 It is a database consisting of the structure and properties of various
proteins present all over the world

19. THANK YOU
BIOTECHNOLOGY STUDENTS AND STAFF
Student of Sardar Hussain sir