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Introduction To Drug Design

The document discusses approaches to drug design such as QSAR, pharmacophore modeling, and docking techniques. It covers topics like physicochemical parameters, combinatorial chemistry, and computer-aided drug design methods that involve understanding disease mechanisms, receptor properties, drug transport and metabolism to develop theoretical models relating chemical structure to biological activity.

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pallavi Diware
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141 views9 pages

Introduction To Drug Design

The document discusses approaches to drug design such as QSAR, pharmacophore modeling, and docking techniques. It covers topics like physicochemical parameters, combinatorial chemistry, and computer-aided drug design methods that involve understanding disease mechanisms, receptor properties, drug transport and metabolism to develop theoretical models relating chemical structure to biological activity.

Uploaded by

pallavi Diware
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PPTX, PDF, TXT or read online on Scribd
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Introduction to Drug

Design
By
Rushikesh G. Diware
Content
• QSAR

• Various approaches used in drug design.

• Physicochemical parameters used in QSAR


• partition coefficient

• Hammet’s electronic parameter

• Tafts steric parameter

• Hansch analysis.

• Pharmacophore modeling and docking techniques.

• Combinatorial Chemistry
• Concept and applications
• LET’S MAKE A CHANGE ON AN EXISTING COMPOUND

• SYNTHESIZE A NEW STRUCTURE AND SEE WHAT HAPPENS


Computer Aided Drug Design

• Increasing power and decreasing cost

• Required sophisticated knowledge of disease mechanisms and receptor


properties

• Understanding of how the drug is transported into the body

• Distributed throughout the body compartments

• Metabolically altered by the liver and other organs

• Excreted from the patient is required


• Initially, the design of new drugs was based on starting with a
prototypical molecule

• natural product or already available pharmacophore

• Making structural modifications

• limited to the initial discovery

• Today, involves understanding the etiology of the disease

• structure of the receptor

• Increasing computer power

• coupled with applicable software


• Computational methodologies include

• mathematical equations correlating structure with biological activity

• searching chemical databases for leads

• rapid docking of ligand to the receptor

• requires 3D structure information of the receptor

• Originally crystallized

• software can calculate possible 3D structures of protein

• starting with the amino acid sequence

• quantify the effect of a structural change on a defined pharmacological response


QSAR: Quantitative Structure Activity Relationship

• Developing a theoretical models that relate a quantitative measure of chemical structure


to a physical property, or a biological activity.

• Define mathematical correlation of physicochemical properties with biological response

• First given in 1865 to 1870 by Crum-Brown and Fraser

• They postulated that the physiological action, φ, of a molecule is a function of its


chemical constitution, C.
• Φ= f(C)

• change in chemical structure results in a predictable change in physiological action


• biological response can be predicted from physical chemical properties

• Properties include vapor pressure, water solubility, electronic parameters, steric


descriptors, and partition coefficients

• Today, the partition coefficient has become the single most important

• log BR= a(physical chemical property) +c

• BR Biological response expressed in millimoles such as the inhibitory constant K , i

the effective dose in 50% of the subjects (ED ), the lethal dose in 50% of the
50

subjects (LD ), the minimum inhibitory concentration (MIC).


50

• It is common to express the biological response as a reciprocal, 1/BR or 1/C

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