Pharmacophore
A pharmacophore is that part (or consists of those properties) of a molecule that are responsible for its pharmacological effect . In this case, all steric and electronic properties which are necessary to be interaction with a particular biological target ( Target ) to enable and trigger a biological response or block considered.
Pharmacophores play an important role in modern computational chemistry. With the help of quantitative structure-activity relationships , it is possible to derive pharmacophores from the structure of drugs and their pharmacological properties. On the other hand, databases of known pharmacophores can be searched for potentially effective drugs.
history
Historically, the term pharmacophore is often attributed to Paul Ehrlich without ever being able to prove that he used it. In his 1909 contribution "On the Current State of Chemotherapy" , he described, like John Newport Langley a few years earlier , some vague characteristics of a pharmacophore that are responsible for a ligand-receptor interaction. The actual concept of the pharmacophore was first formulated in 1967 by Lemont B. Kier and used as a term for the first time in 1971.
Web links
- ChEMBL , Database of Bioactive Compounds, European Bioinformatics Institute
swell
- ^ IUPAC definition
- ^ JH van Drie: Monty Kier and the Origin of the Pharmacophore Concept . In: Internet Electronic Journal of Molecular Design . tape 6 , 2007, p. 271-279 ( online [PDF]).
- ↑ P. Ehrlich: About the current state of chemotherapy . In: Reports of the German Chemical Society . tape 42 , no. 1 , January 1909, p. 17-47 , doi : 10.1002 / cber.19090420105 .
- ↑ LB Kier: Molecular Orbital Calculation of Preferred Conformations of Acetylcholine, Muscarine, and Muscarone . In: Molecular Pharmacology . tape 3 , 1967, p. 487-494 ( aspetjournals.org ).
- ^ LB Kier: MO Theory in Drug Research . Academic Press, New York 1971, ISBN 978-0-12-406550-5 , pp. 164-169 .