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Related Concept Videos

Dose-Response Relationship: Selectivity and Specificity01:25

Dose-Response Relationship: Selectivity and Specificity

Drugs exert their therapeutic effects by interacting with receptors, enzymes, or ion channels that are present throughout the human body. The strength and duration of the interaction between a drug and its target receptor are characterized by the selectivity and specificity of the drug. Selectivity refers to a drug's strong preference for its intended target over other targets. For instance, isoprenaline, a non-selective β-adrenergic agonist, interacts with both β1- and β2-adrenergic receptors...
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Drug-receptor bonds are formed through various chemical forces when drugs interact with target cells. Covalent bonds, strong and irreversible, are exemplified by DNA-alkylating anticancer agents that inhibit cell division. However, such irreversible drug binding lacks selectivity and can modify the DNA of the surrounding healthy cells. Covalent binding often contributes to tissue toxicity, as seen with chloroform and paracetamol metabolites binding to the liver, causing hepatotoxicity.
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Ligand Binding Sites

Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
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Inhibitors are molecules that reduce enzyme activity by binding to the enzyme. In a normally functioning cell, enzymes are regulated by a variety of inhibitors. Drugs and other toxins can also inhibit enzymes. Some inhibitors bind to the enzyme’s active site, while others inhibit enzymatic activity by binding to other sites on the protein structure.
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Allosteric proteins have more than one ligand binding site; the binding of a ligand to any of these sites influences the binding of ligands to the other sites. When a protein is allosteric, its binding sites are called coupled or linked.  In the case of enzymes, the site that binds to the substrate is known as the active site and the other site is known as the regulatory site. When a ligand binds to the regulatory site, this leads to conformational changes in the protein that can influence the...
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If a set of reactants can yield multiple constitutional isomers, but one of the isomers is obtained as the major product, the reaction is said to be regioselective. In such reactions, bond formation or breaking is favored at one reaction site over others.
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Identification of Small Molecule-binding Proteins in a Native Cellular Environment by Live-cell Photoaffinity Labeling
10:49

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Published on: September 20, 2016

Do we fully understand what controls chemical selectivity?

Julia Rehbein1, Barry K Carpenter

  • 1Cardiff University, School of Chemistry, Park Place, Cardiff, UK. rehbeinj@cf.ac.uk

Physical Chemistry Chemical Physics : PCCP
|October 29, 2011
PubMed
Summary
This summary is machine-generated.

Standard theories like RRKM and Transition State Theory (TST) may not fully explain complex chemical reactions. This perspective reviews progress in understanding reactions with bifurcating pathways, particularly those on potential energy surfaces with valley ridge inflection points.

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Area of Science:

  • Physical Chemistry
  • Theoretical Chemistry
  • Chemical Kinetics

Background:

  • Standard theories (RRKM, TST) have limitations in describing certain reaction dynamics.
  • Kinetically controlled reactions, especially those on complex potential energy surfaces, require advanced theoretical frameworks.
  • Valley ridge inflection points on potential energy surfaces are associated with complex reaction behaviors.

Purpose of the Study:

  • To provide an overview of the current understanding of reaction path bifurcations.
  • To discuss the theoretical foundations governing product distributions in bifurcating reactions.
  • To highlight the progress in theoretical methods for analyzing complex reaction pathways.

Main Methods:

  • Review of existing theoretical frameworks and computational chemistry studies.
  • Analysis of potential energy surfaces, focusing on valley ridge inflection points.
  • Examination of reaction kinetics and product selectivity in bifurcating systems.

Main Results:

  • Reaction path bifurcations are common in organic reactions, challenging standard theoretical models.
  • Understanding the principles governing product distribution in these bifurcating pathways is still developing.
  • Significant progress has been made in developing theoretical foundations for these complex reactions.

Conclusions:

  • A deeper theoretical understanding is needed for kinetically controlled reactions with bifurcating pathways.
  • Further development of theoretical methods is crucial for accurately predicting reaction outcomes.
  • This perspective summarizes the advancements and remaining challenges in the field.