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Related Concept Videos

Structure-Activity Relationships and Drug Design01:28

Structure-Activity Relationships and Drug Design

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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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Adrenergic Agonists: Chemistry and Structure-Activity Relationship01:16

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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...
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Direct-Acting Cholinergic Agonists: Chemistry and Structure-Activity Relationship01:22

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

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Cholinergic agonists or cholinomimetics mimic the action of acetylcholine to stimulate the parasympathetic nervous system. They are categorized into direct-acting and indirect-acting agents. The direct-acting cholinergic drugs induce the parasympathetic response by directly binding to the muscarinic or nicotine receptors. In comparison, the indirect-acting cholinergic drugs prevent acetylcholine hydrolysis, indirectly contributing to the extended parasympathetic response.
The direct-acting...
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Cholinergic Antagonists: Chemistry and Structure-Activity Relationship01:29

Cholinergic Antagonists: Chemistry and Structure-Activity Relationship

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Cholinergic antagonists bind to cholinergic receptors and limit the effects of acetylcholine and other cholinergic agonists. Based on the specific cholinergic receptor affinity, these antagonists are classified as muscarinic or nicotinic. Anticholinergics interrupt parasympathetic innervations while sympathetic innervations remain uninterrupted. Muscarinic antagonists are also called 'muscarinic antagonists', 'antimuscarinics', or 'parasympatholytics'. Nicotinic...
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Indirect-Acting Cholinergic Agonists: Chemistry and Structure-Activity Relationship01:29

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

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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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Local Anesthetics: Chemistry and Structure-Activity Relationship01:30

Local Anesthetics: Chemistry and Structure-Activity Relationship

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Local anesthetics (LAs) are drugs that induce a temporary loss of sensation in a limited body area, preventing pain. Cocaine was the first local anesthetic discovered in the late 19th century. Cocaine is a benzoic acid ester obtained from the leaves of coca shrubs and was often used for its psychotropic effects. Cocaine was first isolated in 1860 by Albert Niemann. Sigmund Freud studied the physiological actions of cocaine. Carl Koller later introduced it into clinical practice in 1884 as a...
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A Bilingual Computational Workflow for Identifying Potential PLK1 Inhibitors in American Sign Language and English
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PubChem structure-activity relationship (SAR) clusters.

Sunghwan Kim1, Lianyi Han1, Bo Yu1

  • 1National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, 8600 Rockville Pike, Bethesda, MD 20894 USA.

Journal of Cheminformatics
|July 8, 2015
PubMed
Summary
This summary is machine-generated.

This study introduces PubChem SAR clusters, grouping compounds by structure and bioactivity to uncover novel structure-activity relationships (SARs). These clusters aid drug discovery by facilitating compound navigation and library design.

Keywords:
BioSystemsCluster analysisMeSHMolecular similarityPubChemPubChem3DStructure–activity relationship (SAR)

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Area of Science:

  • Computational Chemistry
  • Cheminformatics
  • Drug Discovery

Background:

  • Developing structure-activity relationships (SARs) is crucial for early-stage drug discovery.
  • Publicly available bioactivity data is vast but challenging to mine for novel SARs.

Purpose of the Study:

  • To develop a method for inferring meaningful and novel SARs from public bioactivity data.
  • To group compounds based on both structural and bioactivity similarities.

Main Methods:

  • Employed a bioactivity-centered clustering approach on 843,845 non-inactive compounds from PubChem.
  • Clustered compounds based on structural (2D and 3D) and bioactivity similarity in three contexts: bioassay, protein target, and pathway.
  • Generated 18 million "PubChem SAR clusters".

Main Results:

  • Successfully grouped millions of compounds into clusters characterized by shared structures and bioactivities.
  • The "PubChem SAR clusters" provide a resource for exploring SARs.
  • Clusters contain small molecules with similar structures and bioactivities.

Conclusions:

  • PubChem SAR clusters enable rapid navigation and narrowing of compounds of interest.
  • SAR clusters facilitate the development of meaningful SARs and compound library design.
  • Clusters aid in predicting the therapeutic effects and actions of novel compounds based on known drugs.