INSILICO DRUG DESIGN AND VIRTUAL SCREENING IN CADD.pptx

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This presentation explores the innovative field of In Silico drug design and virtual screening techniques. In Silico drug design involves using computational methods and simulations to discover and design new therapeutic drugs, while virtual screening allows for rapid evaluation of large compound databases

1. INSILICO DRUG DESIGN AND VIRTUAL SCREENING PREPARED BY MOHD .ANAS M.PHARMA 1 ST YEAR GUIDED BY DR.ARUN KUMAR INTEGRAL UNIVERSITY DEPARTMENT OF PHARMACEUTICAL CHEMISTRY

2. CONTENTS INTRODUCTION TYPES LIGAND BASED DRUG DESIGN STRUCTURE BASED DRUG DESIGN VIRTUAL SCREENING TECHNIQUES CATEGORIES OF SCREENING LIGAND BASED VIRTUAL SCREENING STRUCTURAL BASED VIRTUAL SCREENING

3. INTRODUCTION Drug Design: Based on the knowledge of the biological target, finding a new medication is what we called as drug design. In Silico drug design: Drug design when performed in computers using computational software's is known as in silico drug design. Since the electronic chips used in the computers are usually made up of silicon, hence came the name in silico drug design.

4. TYPES In silico is also an expression used to mean performed on computer or via computer simulation. Types of In silico Drug Design: A.Ligand Based Drug Design B.Structure Based Drug Design

5. LIGAND BASED DRUG DESIGN Ligand: It is simply a molecule that binds to another. Often a soluble molecule such as hormone or neurotransmitter that binds to a receptor. In this type of drug design, the receptor is unknown but the ligand is known. It is also the statistical analysis of what groups are important for biological activity.

6. LIGAND BASED DRUG DESIGN LBDD relies on the knowledge of other molecules that bind to the biological target of interest. Used to derive a pharmacophore. Also defines the minimum necessary structural characteristics a molecule must possess in order to bind to the target.

7. LIGAND BASED DRUG DESIGN

8. STRUCTURE BASED DRUG DESIGN In case of SBDD its just opposite of LBDD, where the receptor is known whereas the ligand is unknown. Completely relies on the knowledge of the 3D structure of the biological target. Methods by which the 3D structure of biological target are obtained are mentioned below. X-ray crystallography NMR spectroscopy Homology modelling

9. BASIC STEPS IN SILICO DRUG DESIGNING

10. VIRTUAL SCREENING TECHNIQUES Virtual screening is a computational technique used in drug discovery to search the libraries of small molecules in order to identify those structures which are most likely to bind to a drug target, typically a protein receptor or enzyme. It is also defined as a automatically evaluating very large libraries of compounds 'using computer programs.

11. CATEGORIES OF SCREENING There are two broad categories of screening techniques: A.Ligand based screening B.Structure based screening

12. LIGAND BASED VIRTUAL SCREENING Ligand-based: A model of the ligand can be built by exploiting the collective information contained in such set of ligands. These are known as pharmacophore models. A candidate ligand can there be compared to the pharmacophore model to determine whether it is compatible with it and therefore likely to bind. Another approach to LB virtual screening is to use 2D chemical similarity analysis method to scan a database of molecules against one or more active ligand structure.

13. LIGAND BASED VIRTUAL SCREENING A popular approach to LBVS is based on searching molecules with shape similar to that of known actives, as such molecules will fit the targets binding site and hence will be likely to bind the target. One of the important type of LBVS is Similarity based virtual screening: The similar property principle states that structurally similar molecules tends to have similar properties.

14. LIGAND BASED VIRTUAL SCREENING A active reference structure is provided and a database of compounds are ranked in an order based on similarity to the reference. Select the top ranking compound for biological testing. But similarity is inherently subjective, so need to provide a quantitative basis, a similarity measure, for ranking structures.

15. STRUCTURAL BASED VIRTUAL SCREENING Structural based virtual screening begins with the identification of a potential ligand-binding site on the target molecule. Ideally the target site is a pocket or protuberance having a variety of probable hydrogen bond donors and acceptors, hydrophobic characteristics, and with molecular adherence surfaces. The ligand-binding site can be the active site as in an enzyme; an assembly site with another macromolecule or a communication site, which is necessary in the mechanism of the molecule.

16. STRUCTURAL BASED VIRTUAL SCREENING Determining the structure of a target protein by NMR,X-ray crystallography or homology modelling befalls as a major and initializing stair in structure based virtual screening. Numerous X-ray crystallographic and NMR studies are helpful in determining the Virtual Screening perimental structures of ligands bound to the enzymes, serve as a major source of ideas for analogue design, intern useful for the docking studies.

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