Rational Approach to Drug Design

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Chapter: Medicinal Chemistry : Concepts of Drug Design

There are many approaches to drug designing in relation with physiochemical parameters and electronic features taken into consideration for designing a drug.


RATIONAL APPROACH TO DRUG DESIGN

There are many approaches to drug designing in relation with physiochemical parameters and electronic features taken into consideration for designing a drug. These are as follows:

1. Approach with quantum mechanics: This, also called as wave mechanics, comprises the fundamental physical properties of a molecule. These include the properties of protons, neutrons, and electrons, which are explained by quantum mechanics. The basis of drug molecule nature is altered by chemical alterations of the electronic features.

2. Approach with molecular orbital theory: This approach depicts the change in properties that shall be made by the alteration of orbits. Based on this, the electrons present in the molecules are linked with orbitals to change the electronic feature. The molecular orbital approach is the change on electronic charges, evidenced from the investigation of three volatile inhalation anaesthetics, and also on molecular conformation, as studied with respect to acetylcholine, in regard to bond lengths and angles including torsional angles. These interpretations are carried out by computational methods in respect to structure activity relationship (SAR).

3. Approach with molecular connectivity: This is based on the structural features of a molecule. All seteric and electronic parameters varies according to their configuration. These includes cyclization, unsaturation, presence of heteroatom, skeletal branching, and position in molecules with the aid of numerical indices and the series of functional attachments.

4. Approach of linear free-energy: Linear free energy approach was based on the selection of physiochemical parameters of a molecule with a specific biological activity. But the biological activity may vary in relation to the physiochemical properties of the drug or molecule and does not provide a prompt success, but it may reveal some beneficial features regarding the molecule.


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