Pharmacophore mapping and virtual screening(CADD) ppt.pptx

Pharmacophore mapping is a technique used in drug discovery to identify the key chemical and structural features of a molecule that are necessary for it to interact with a biological target in a specific way. It involves the identification and mapping of specific functional groups, atom types, and other molecular properties that are required for binding to the target. Pharmacophore mapping is often used in combination with other computational techniques, such as molecular docking and molecular dynamics simulations, to identify and optimize potential drug candidates.

Virtual screening is a computational method used in drug discovery to search large chemical databases for compounds that are likely to bind to a target of interest. Virtual screening involves the use of computational models, such as pharmacophore models, molecular docking, and molecular dynamics simulations, to predict the binding affinity and selectivity of a large number of compounds against the target. By screening virtual chemical libraries, virtual screening allows the rapid identification of potential drug candidates, which can then be further tested and optimized using experimental methods. Virtual screening is an important tool in drug discovery, as it can significantly reduce the time and costs associated with traditional drug discovery methods.

1. GURU NANAK INSTITUTE OF PHARMACEUTICAL SCIENCE AND TECHNOLOGY (An Autonomous 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 Maulana Abul Kalam Azad 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:- 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:- HYDROPHOBIC AROMATIC H-BOND ACCEPTOR H-BOND DONOR 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