St. JOSEPH’S COLLEGE FOR WOMEN (A)
DEPARTMENT OF BIOCHMISTRY
CAREER COUNSELING/ GIEST LECTURE
Date- 7th March, 2023 Time- 9.45 to 11.30AM
Faculty Coordinators- Dr P. Mary Anupama, Head, Dept of Biochemistry and Dr Mousami Shankar Addala, Asst. Prof., Dept of Biochemistry
Guest speaker: Dr A. Krishna Chaitanya , Assistant Professor, Department of Biochemistry & Bioinformatics, Gitam School of sciences, Gitam Deemed to be University, Visakhapatnam
Topic- Computational Drug Design
Summary: Computational Drug Discovery or Computer Aided Drug Discovery ( CADD) is used for novel drug discovery. Drugs - medicines used for treatment or cure disease. It modifies body's function physically or physiologically. Eg: Paracetamol blocks inflammation pathway by blocking prostaglandin G. Drug discovery is process of finding a small molecule using combination of approaches
Design - it is more rationale and targeted. Drug development. A process of performing clinical trials on animals and humans.Sources of drugs- Plants, animals and microbes
Traditional drug design and rational drug design.. differences
Steps in drug discovery-
Target identification- By blocking cell wall synthesis, Folic acid metabolism, Protein synthesis, DNA replication,
New drug targets- Cell envelope, Transcription, Signal transduction, Virulence, Translation
Cellular metabolism. Same can be applied for cancer cells and virus cells
Validation approaches .. best if expression profile method. There are many ways for validation approaches. Comparative genomics approach ... Network based approach.
Lead identification through CADD approach- It is structure based and ligand based, Virtual screening and docking. Lower the energy.. higher the stability of the compound. Select one with low energy among all docked samples
SBDD . Target ligand interactions
LBDD
Similarity search
Selection
The distances and interactions between atoms of query and huts is done
QSAR- quantitative structure activity relationship
Clinical trials. phases 1 to 3
