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Related Concept Videos

Structure-Activity Relationships and Drug Design01:28

Structure-Activity Relationships and Drug Design

769
Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...
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Conformations of Cyclohexane02:11

Conformations of Cyclohexane

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Cyclohexane does not exist in a planar form due to the high angle and torsional strain it would experience in the planar structure. Instead, it adopts non-planar chair and boat conformations.
The chair form is the most stable and derives its name from its resemblance to the “easy chair.” In the chair conformation, two carbon atoms are arranged out-of-plane — one above and one below, minimizing the torsional strain. In the chair form, the bond angle is very close to the ideal...
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Chair Conformation of Cyclohexane02:02

Chair Conformation of Cyclohexane

14.8K
The chair conformation is the most stable form of cyclohexane due to the absence of angle and torsional strain. The absence of angle strain is a result of cyclohexane’s bond angle being very close to the ideal tetrahedral bond angle of 109.5° in its chair conformer. Similarly, the torsional strain is also absent owing to the perfectly staggered arrangement of bonds.
The hydrogen atoms linked to carbons are arranged in two different axial and equatorial orientations to achieve this...
14.8K
Adrenergic Agonists: Chemistry and Structure-Activity Relationship01:16

Adrenergic Agonists: Chemistry and Structure-Activity Relationship

3.1K
Adrenergic agonists' structure-activity relationship (SAR) determines their selectivity and efficacy. These agonists comprise a phenylethylamine moiety with an aromatic ring and an ethylamine side chain.
Aromatic ring substitutions: Substituting the aromatic ring with –OH groups at positions 3 and 4 yields catecholamines (e.g., epinephrine), which have a high affinity for adrenoceptors. Hydrogen bonding between –OH groups and receptors enhances adrenergic activity.
Separation of...
3.1K
¹H NMR of Conformationally Flexible Molecules: Temporal Resolution00:52

¹H NMR of Conformationally Flexible Molecules: Temporal Resolution

879
At room temperature, the chair conformer of cyclohexane undergoes rapid ring flipping between two equivalent chair conformers at a rate of approximately 105 times per second. These two chair conformers are in equilibrium. The rapid ring flipping results in the interconversion of the axial proton to an equatorial proton and an equatorial to the axial proton. Such interconversions are too rapid and cannot be detected on the NMR timescale. Hence, the NMR spectrometer cannot distinguish between the...
879
Indirect-Acting Cholinergic Agonists: Chemistry and Structure-Activity Relationship01:29

Indirect-Acting Cholinergic Agonists: Chemistry and Structure-Activity Relationship

606
Indirect-acting cholinergic agonists are agents that interact with the acetylcholinesterase enzyme in the synaptic cleft, preventing the breakdown of acetylcholine into choline and acetate. Consequently, the concentration of acetylcholine in the synaptic cleft increases. These agonists can be classified into reversible and irreversible inhibitors based on their duration of action.
Reversible inhibitors display short to medium durations of action. Short-acting agents include simple alcohols with...
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Updated: Jul 19, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

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Linear (-)-Zampanolide: Flexibility in Conformation-Activity Relationships.

Christian A Umaña1, Jeffrey L Henry1, Claire T Saltzman1

  • 1Department of Chemistry and Biochemistry and the Warren Center for Drug Discovery, University of Notre Dame, Notre Dame, IN 46556-5670, USA.

Chemmedchem
|August 8, 2023
PubMed
Summary
This summary is machine-generated.

Researchers designed a new zampanolide analogue with potent anti-cancer activity by understanding its conformational preferences. This finding challenges the notion that increased flexibility is always detrimental to biological activity.

Keywords:
conformationlinear analoguesmacrocyclespolyketideszampanolide

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Area of Science:

  • Natural product chemistry
  • Medicinal chemistry
  • Molecular biology

Background:

  • (-)-Zampanolide is a polyketide natural product with potent biological activity.
  • Understanding conformational preferences is key to designing effective analogues.
  • The relationship between ligand flexibility and biological potency is complex.

Purpose of the Study:

  • To develop a linear zampanolide analogue with potent cytotoxicity.
  • To investigate the role of conformational flexibility in biological activity.
  • To provide tools for further structure-activity relationship (SAR) studies.

Main Methods:

  • Conformational analysis of (-)-zampanolide.
  • Design and synthesis of a linear zampanolide analogue.
  • Cytotoxicity assays against cancer cell lines.

Main Results:

  • A novel linear zampanolide analogue was synthesized.
  • The analogue demonstrated potent cytotoxicity against tested cancer cell lines.
  • The study identified three structural handles for SAR studies.

Conclusions:

  • Increased conformational flexibility can be compatible with, and potentially enhance, protein binding and biological activity.
  • This work provides a new lead compound for cancer therapy.
  • The findings challenge established medicinal chemistry dogma regarding molecular flexibility.