Pharmacophore mapping and virtual screening(CADD) ppt.pptx

Pharmacophore mapping and virtual screening(CADD) ppt.pptx

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  GURU NANAK INSTITUTEOF 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
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  CONTENT 1.INTRODUCTION 2PHAMARCOPHORE MAPPING 3.IDENTIFICATION OFPHARMACOPHORE FEATURES 4.APPLICATION 5.VIRTUAL SCREENING 6.REFERENCE M.PHARM/SEM 2/2022-23/R2O_MPT2033/CA1/PRESENTATION
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  INTRODUCTION  PHARMACOPHORE wasfirst 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
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  PHARMACOPHORE MAPPING  Thegoal 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
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   SOFTWARE USEDFOR 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
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  IDENTIFICATION OF PHARMACOPHOREFEATURES 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
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  APPLICATION OF PHARMACOPHOREMAPPING/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
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  VIRTUAL SCREENING  Virtualscreening 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
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  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