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GURU NANAK INSTITUTE OF PHARMACEUTICAL SCIENCE AND
TECHNOLOGY (AnAutonomous Institute)
TOPIC :PHARMACOPHORE MAPPING AND VIRTUAL
SCREENING
NAME OF THE STUDENT:MOHAMMAD JAVED
PNR NUMBER:186112201008
ACADEMIC SESSION: 2022-23
PAPER NAME:COMPUTER AIDED DRUG
DESIGN
PAPER CODE: MPT 2033
Affiliated to MaulanaAbul KalamAzad University of Technology
M.PHARM/SEM 2/2022-23/R2O_MPT2033/CA1/PRESENTATION
CONTENT
1.INTRODUCTION
2PHAMARCOPHORE MAPPING
3.IDENTIFICATION OF PHARMACOPHORE FEATURES
4.APPLICATION
5.VIRTUAL SCREENING
6.REFERENCE
M.PHARM/SEM 2/2022-23/R2O_MPT2033/CA1/PRESENTATION
INTRODUCTION
 PHARMACOPHORE was first introduced by Paul heritich in 1990.
 A Pharmacophore is an abstract description of molecular features which are necessary for molecular
recognition of a ligand by a biological macromolecule.[1]
 A pharmacophore Is the generalised molecular features including:
3D(hydrophobic group, hydrogen bond donor/acceptor).
2D(substrate)
1D(physical and biological)
 Pharmacophore model of benzodiazepine binding site on the GABA receptor
M.PHARM/SEM 2/2022-23/R2O_MPT2033/CA1/PRESENTATION
PHARMACOPHORE MAPPING
 The goal of pharmacophore mapping is to establish the bioactive conformations of the ligand and how
to superimpose the mapping, one needs structure activity relationships of structurally diverse and
conformation informative molecules.[1][3]
M.PHARM/SEM 2/2022-23/R2O_MPT2033/CA1/PRESENTATION
 SOFTWARE USED FOR PHARMACOPHORE MAPPING:-
1. Discovery Studio-
Windows and linux (produced by Accelrys software company)
-easy to use interface
 Examples of program that perform pharmacophore based searches are-
• 3D search unity
• MACCS-3D
• ROCS[3]
M.PHARM/SEM 2/2022-23/R2O_MPT2033/CA1/PRESENTATION
IDENTIFICATION OF PHARMACOPHORE FEATURES
TYPICAL FEATURES:-
1. HYDROPHOBIC
2. AROMATIC
3. H-BOND ACCEPTOR
4. H-BOND DONOR
5. CATIONIC OR ANIONIC MOIETIES
M.PHARM/SEM 2/2022-23/R2O_MPT2033/CA1/PRESENTATION
APPLICATION OF PHARMACOPHORE MAPPING/MODELLING
 Application of pharmacophore mapping is used to understand the biological activity observed in series
of compound. So that we can design new and more potent compound.
 It is used as starting point for developing 3D-QSAR models.
 It is a modern computational chemistry.[1][3]
M.PHARM/SEM 2/2022-23/R2O_MPT2033/CA1/PRESENTATION
VIRTUAL SCREENING
 Virtual screening is a computational technique used in drug discovery to search libraries of small
molecules in order to identify those structures which are most likely to bind to drug target, typically a
protein receptor or enzyme.[2]
 It s nowadays a mature technology, very well accepted in the medicinal chemistry lab.
 There are two methods-
M.PHARM/SEM 2/2022-23/R2O_MPT2033/CA1/PRESENTATION
REFERENCE
1. Patreic G.L.,(2023). Introduction to Medicinal Chemistry (3rd, 05) by Patrick, Graham L [Paperback
(2005)]. OUP, Paperback(2005).
2. Walters, W., & Stahl, M. J. (1998). Virtual screening—an overview. Drug Discovery Today, 3(4), 160–
178.
3.Giordano, D., Biancaniello, C., Argenio, M. A., & Facchiano, A. (2022). Drug Design by Pharmacophore
and Virtual Screening Approach. Pharmaceuticals, 15(5), 646.
M.PHARM/SEM 2/2022-23/R2O_MPT2033/CA1/PRESENTATION

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Pharmacophore mapping and virtual screening(CADD) ppt.pptx

  • 1. GURU NANAK INSTITUTE OF PHARMACEUTICAL SCIENCE AND TECHNOLOGY (AnAutonomous Institute) TOPIC :PHARMACOPHORE MAPPING AND VIRTUAL SCREENING NAME OF THE STUDENT:MOHAMMAD JAVED PNR NUMBER:186112201008 ACADEMIC SESSION: 2022-23 PAPER NAME:COMPUTER AIDED DRUG DESIGN PAPER CODE: MPT 2033 Affiliated to MaulanaAbul KalamAzad University of Technology M.PHARM/SEM 2/2022-23/R2O_MPT2033/CA1/PRESENTATION
  • 2. CONTENT 1.INTRODUCTION 2PHAMARCOPHORE MAPPING 3.IDENTIFICATION OF PHARMACOPHORE FEATURES 4.APPLICATION 5.VIRTUAL SCREENING 6.REFERENCE M.PHARM/SEM 2/2022-23/R2O_MPT2033/CA1/PRESENTATION
  • 3. INTRODUCTION  PHARMACOPHORE was first introduced by Paul heritich in 1990.  A Pharmacophore is an abstract description of molecular features which are necessary for molecular recognition of a ligand by a biological macromolecule.[1]  A pharmacophore Is the generalised molecular features including: 3D(hydrophobic group, hydrogen bond donor/acceptor). 2D(substrate) 1D(physical and biological)  Pharmacophore model of benzodiazepine binding site on the GABA receptor M.PHARM/SEM 2/2022-23/R2O_MPT2033/CA1/PRESENTATION
  • 4. PHARMACOPHORE MAPPING  The goal of pharmacophore mapping is to establish the bioactive conformations of the ligand and how to superimpose the mapping, one needs structure activity relationships of structurally diverse and conformation informative molecules.[1][3] M.PHARM/SEM 2/2022-23/R2O_MPT2033/CA1/PRESENTATION
  • 5.  SOFTWARE USED FOR PHARMACOPHORE MAPPING:- 1. Discovery Studio- Windows and linux (produced by Accelrys software company) -easy to use interface  Examples of program that perform pharmacophore based searches are- • 3D search unity • MACCS-3D • ROCS[3] M.PHARM/SEM 2/2022-23/R2O_MPT2033/CA1/PRESENTATION
  • 6. IDENTIFICATION OF PHARMACOPHORE FEATURES TYPICAL FEATURES:- 1. HYDROPHOBIC 2. AROMATIC 3. H-BOND ACCEPTOR 4. H-BOND DONOR 5. CATIONIC OR ANIONIC MOIETIES M.PHARM/SEM 2/2022-23/R2O_MPT2033/CA1/PRESENTATION
  • 7. APPLICATION OF PHARMACOPHORE MAPPING/MODELLING  Application of pharmacophore mapping is used to understand the biological activity observed in series of compound. So that we can design new and more potent compound.  It is used as starting point for developing 3D-QSAR models.  It is a modern computational chemistry.[1][3] M.PHARM/SEM 2/2022-23/R2O_MPT2033/CA1/PRESENTATION
  • 8. VIRTUAL SCREENING  Virtual screening is a computational technique used in drug discovery to search libraries of small molecules in order to identify those structures which are most likely to bind to drug target, typically a protein receptor or enzyme.[2]  It s nowadays a mature technology, very well accepted in the medicinal chemistry lab.  There are two methods- M.PHARM/SEM 2/2022-23/R2O_MPT2033/CA1/PRESENTATION
  • 9. REFERENCE 1. Patreic G.L.,(2023). Introduction to Medicinal Chemistry (3rd, 05) by Patrick, Graham L [Paperback (2005)]. OUP, Paperback(2005). 2. Walters, W., & Stahl, M. J. (1998). Virtual screening—an overview. Drug Discovery Today, 3(4), 160– 178. 3.Giordano, D., Biancaniello, C., Argenio, M. A., & Facchiano, A. (2022). Drug Design by Pharmacophore and Virtual Screening Approach. Pharmaceuticals, 15(5), 646. M.PHARM/SEM 2/2022-23/R2O_MPT2033/CA1/PRESENTATION