Pharmacophore

Pharmacophore is a term used in the field of pharmacology to describe the features that are necessary for a molecule to interact with a specific biological target to cause a biological response. The concept was first proposed by Paul Ehrlich in the late 19th century.

Definition

A pharmacophore is an abstract description of molecular features which are necessary for molecular recognition of a ligand by a biological macromolecule. In other words, it is a pattern of stereoelectronic features that is necessary to ensure the optimal supramolecular interactions with a specific biological target and to trigger (or block) its biological response.

History

The concept of the pharmacophore was developed by Paul Ehrlich in the late 19th century. Ehrlich was the first to explain the theory of drug action in terms of chemical structure and biological receptors. He proposed that drugs work by binding to specific receptors in the body, and that the structure of a drug determines its activity.

Types of Pharmacophores

There are two main types of pharmacophores: ligand-based and structure-based. Ligand-based pharmacophores are derived from multiple compounds that are known to bind to a biological target. Structure-based pharmacophores are derived from the 3D structure of the biological target.

Applications

Pharmacophores are used in drug discovery to identify new chemical entities that could act as potential drugs. They are also used in medicinal chemistry to optimize the activity of a lead compound.

See also

• Drug design
• Molecular modelling
• Quantitative structure-activity relationship

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