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Drug-Receptor Interactions

Drug-Receptor Interactions

Drug-receptor interaction describes the binding of receptors by drugs, but not all drug-receptor interactions result in activation and tissue response. For instance, the binding of agonists activates the receptor to generate a cellular reaction, while antagonists bind to receptors without causing their activation.
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Agonists are drugs that interact with specific receptors in the body to produce a biological response. When an agonist binds to a receptor, it activates or enhances the receptor's function, leading to physiological effects. The interaction between agonist drugs and receptors is crucial for their therapeutic action in various medical treatments.
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The combined effects of drugs can result in various interactions, of which an important type is antagonism. Antagonism is a mechanism where one drug inhibits or counteracts the effects of another drug. Antagonism can occur through various means, including receptor binding, allosteric modulation, functional interaction, chemical reactions, and pharmacokinetic processes.
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Agonism and Antagonism: Quantification

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Related Experiment Video

Updated: Jul 14, 2026

Diagonal Method to Measure Synergy Among Any Number of Drugs

Diagonal Method to Measure Synergy Among Any Number of Drugs

Published on: June 21, 2018

Substituent effects on the edge-to-face aromatic interactions.

Eun Cheol Lee¹, Byung Hee Hong, Ju Young Lee

¹National Creative Research Initiative Center for Superfunctional Materials, Department of Chemistry, Division of Molecular and Life Sciences, Pohang University of Science and Technology, San 31, Hyojadong, Namgu, Pohang 790-784, Korea.

Journal of the American Chemical Society

|March 24, 2005

Summary

Benzene ring interactions are explored using ab initio calculations. Substituent type dictates whether axial or facial positioning offers greater stability, influencing molecular interactions and conformations.

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Area of Science:

Computational Chemistry
Physical Chemistry
Quantum Chemistry

Background:

Understanding non-covalent interactions in substituted aromatic systems is crucial for molecular design.
Aromatic systems exhibit complex edge-to-face interactions influenced by substituent electronic properties.

Purpose of the Study:

To investigate the edge-to-face interactions of axially and facially substituted benzenes.
To determine the energetic contributions of various interactions (electrostatic, induction, dispersion, exchange repulsion) to stabilization/destabilization.
To correlate substituent electronic effects with preferred interaction conformations.

Main Methods:

Ab initio quantum chemical calculations were employed to model the interactions.
Analysis of energy differences between substituted and unsubstituted benzene systems.
Decomposition of interaction energies into electrostatic, induction, dispersion, and exchange repulsion components.

Main Results:

Maximum energy differences of ~0.7 kcal/mol (axial/facial) and ~1.2 kcal/mol (dual substitution) were predicted.
Axial substitution stabilization correlates with electrostatic and induction energies, influenced by para-position electron density.
Facial substitution involves electrostatic, dispersion, and exchange repulsion; dispersion is dominant but modulated by exchange repulsion.
Electron-accepting substituents favor axial conformations; electron-donating substituents favor facial conformations.

Conclusions:

The type and position of substituents significantly impact benzene's edge-to-face interaction energies and preferred conformations.
Electronic properties of substituents are key drivers of stabilization/destabilization through electrostatic and induction effects.
Dispersion and exchange repulsion play critical roles, particularly in facial substitutions, augmenting electrostatic contributions.