Pharmacophore Modeling in Drug Designing
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This document discusses pharmacophore modeling and computer-aided drug design. It begins with objectives of studying pharmacophore modeling methods and techniques for lead prioritization and optimization. An introduction defines pharmacophore as the schematic representation of bioactive functional groups and their distances. It then reviews surveys on G-protein coupled receptors in drug development and advances in pharmacophore modeling applications. The document outlines the process of pharmacophore-based drug design and provides an example using morphine. It also shows 3D pharmacophores and how computer-aided design is used. It concludes that pharmacophore approaches have been major tools in drug discovery and various methods have been applied successfully in virtual screening and lead optimization.
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Pharmacophore Modeling in Drug Designing
- 1. PROJECTED BY:-VINOD G.TONDE GUIDED BY:- PROF. RANE P. V. 8/2/2014 RAJMATA JIJAU SHIKSHAN PRASARAK MANDAL’s COLLEGE OF PHARMACY DUDULGAON, PUNE- 412105
- 2. CONTENTS Objective Introduction Review of Survey Pharmacophore-based Drug Design Drug Design Computer Aided Drug Design Future Use Conclusion References 1
- 3. OBJECTIVE To concept of pharmacophore modeling & drug designing. To study the new advance in pharmacophore modeling and drug designing. To study the methods of pharmacophore modeling & drug designing. To study the concentration lead prioritization & lead optimization 2
- 4. INTRODUCTION OF PHARMACOPHORE ‘’The schematic representation of nature of bioactive functional group’s along with their interatomic distance is known as pharmacophore’’ 3
- 5. Review of Survey 1 I want a new drug: G-protein-coupled receptors in drug development Abstract Huey Lewis and the News summed it up nicely in their 1980s hit record: ‘I want a new drug, one that won’t make me sick, one that won’t make me crash my car, or make me feel three feet thick’. The song could be an anthem for drug discovery in the pharmaceutical industry. We all want new and better drugs with fewer side effects, which are effective for combating the major diseases of our time: cancer, heart disease, obesity and autoimmune diseases. 2 Pharmacophore modeling and applications in drug discovery: challenges and recent advances Abstract Pharmacophore approaches have become one of the major tools in drug discovery after the past century's development. Various ligand-based and structure-based methods have been developed for improved pharmacophore modeling and have been successfully and extensively applied in virtual screening, de novo design and lead optimization. Despite these successes, pharmacophore approaches have not reached their expected full capacity, particularly in facing the demand for reducing the current expensive overall cost associated with drug discovery and development. 4
- 6. Pharmacophore-based Drug Design Activity data Test activity Buy or synthesise ‘hits’ Generate pharmacophore Search compound library for actives 5
- 7. Drug Design The process of finding drug by design. Based on what the drug targeting? Metabolic or Signaling pathway “A substances used in the diagnosis, treatment or prevention of disease. Specific for disease or pathology. Drugs Bind to active site & Work. 6
- 8. HO O NMe HO MORPHINE Pharmacophore-based Drug Example, Analgesic Anti-Alzheimer Anti-Diabetic Anti-Histamine 7
- 9. 3D Pharmacophore 8 Computer aided drug design
- 10. O N Ar 9
- 11. O 3D Pharmacophore N Ar 11.3o 150o 2.798 A 18.5o 7.098 A 4.534 A 10
- 12. HBA Bonding type pharmacophore Ionic vdW 11.3o 150o 2.798 A 18.5o 7.098 A 4.534 A 11
- 13. Future use This review may helpful for researcher in development of drugs by pharmacophore modeling. computer aided drug design (CADD) strategies have been applied successfully in drug development processes. The current status of CADD includes both modeling and informatics with equal and synergistic contributions. Although a lot has been done in this area over the past twenty years, there is still a lot of scope left for future growth. 12
- 14. Conclusions Pharmacophore approaches have become one of the major tools in drug discovery after the past century’s development. Various ligand-based and structure-based methods have been developed for improved pharmacophore modeling and have been successfully and extensively applied in virtual screening, de novo design and lead optimization. The Pharmacophore based drug design is useful in discovery and development of drugs of belonging to various categories like anti-Alzheimer's agents, kinase 2 inhibitors, antidyslipidemic , Anti-diabetic and many more. 13
- 15. References 1Ehrlich, P. (1909) Ueber den jetzigen Stand der Chemotherapie. Ber. Dtsch. Chem.Ges. 42, 17–47 An introduction to Medicinal Chemistry – Graham L Patrick Kramer, J.A., Sagartz, J.E. and Morris, D.L. (2007) Nature London) 6, 636–649. Drug Discovery Today, Volume 11, Issues 11–12, June 2006, Pages 481-493 Sabine Schlyer, Richard Horuk 14 Drug Discovery Today, Volume 15, Issues 11–12, June 2010, Pages 444-450 Sheng-Yong Yang
- 16. Thank You
Editor's Notes
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