Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Adrenergic Agonists: Chemistry and Structure-Activity Relationship01:16

Adrenergic Agonists: Chemistry and Structure-Activity Relationship

3.5K
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...
3.5K
Phase II Reactions: Acetylation Reactions01:24

Phase II Reactions: Acetylation Reactions

428
Acetylation, a phase II biotransformation reaction, introduces an acetyl group to drugs or their metabolites. Acetyltransferase enzymes facilitate this reaction, which resembles α-amino acid conjugation due to the addition of a functional group to the drug molecule.
The substrates for acetylation are typically drugs or their metabolites with an amino, sulfonamide, or hydrazine functional group. Acetylation can occur at several points in the drug molecule, including primary, secondary, and...
428
Structure of Amines01:19

Structure of Amines

2.8K
The hybridized nitrogen atom in amines possesses a lone pair of electrons and is bound to three substituents with a bond angle of around 108°, which is less than the tetrahedral angle of 109.5°. However, the C–N–H bond angle is slightly larger at 112°, with a carbon–nitrogen bond length of 147 pm. This carbon–nitrogen bond length of of amines is longer than the carbon–oxygen bond of alcohols (143 pm) but shorter than alkanes’...
2.8K
Structures of Carboxylic Acid Derivatives01:28

Structures of Carboxylic Acid Derivatives

3.1K
Structure of Carboxylic Acid Derivatives
Carboxylic acid derivatives contain an acyl group attached to a heteroatom such as chlorine, oxygen, or nitrogen. The carbonyl carbon and oxygen are both sp2-hybridized with an unhybridized p orbital.
The three sp2 orbitals of the carbonyl carbon form three σ bonds, one each with the carbonyl oxygen, the α carbon, and the heteroatom, whereas the other two sp2 orbitals of the carbonyl oxygen are occupied by the lone pairs. Further, the...
3.1K
Adrenergic Agonists: Indirect-Acting Agents01:25

Adrenergic Agonists: Indirect-Acting Agents

2.1K
Indirect-acting adrenergic agonists potentiate the effects of endogenous catecholamines through different mechanisms without directly binding to adrenoceptors.
One mechanism involves depleting stored catecholamines by displacing them from synaptic vesicles. These agents, known as "displacers," are transported into vesicles at the expense of noradrenaline. Examples include amphetamine and tyramine, which lack a catechol moiety, resulting in prolonged action, improved oral...
2.1K
Structure-Activity Relationships and Drug Design01:28

Structure-Activity Relationships and Drug Design

1.2K
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...
1.2K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

MFCC-DFT mapping of ligand recognition at the 5-HT<sub>2A</sub> receptor: energetic analysis of the interactions between serotonin, psychedelics, and antipsychotics.

Physical chemistry chemical physics : PCCP·2026
Same author

Quantum-Chemical Evaluation of the Interaction Between the Mycobacterium tuberculosis Dihydrofolate Reductase Enzyme With Classical and Potential Inhibitors.

Chemistry & biodiversity·2026
Same author

Unveiling the binding mechanism of orexin 2 receptor antagonists with computational chemistry.

Physical chemistry chemical physics : PCCP·2026
Same author

Pharmacokinetics, quantum chemistry, and molecular modeling analysis of six potential drug candidates for Chagas disease: posaconazole, K777, phenarimol derivative, BZTS, isoxazole analog, and derivative of 4-arylaminonoline-3-carbonitrile.

Future microbiology·2026
Same author

Quantum Biochemistry Insights into Ligand Recognition at the a<sub>1A</sub>-Adrenoceptor.

ACS omega·2026
Same author

Chromene-Thiazole Derivatives as Potential SARS-CoV‑2 M<sup>pro</sup> Inhibitors: Synthesis and Computational Studies.

ACS omega·2026

Related Experiment Video

Updated: Oct 17, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
10:29

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

Published on: May 9, 2025

1.7K

New ethionamide boosters and EthR2: structural and energetic analysis.

J F Vianna1, K S Bezerra1, A H Lima Costa1

  • 1Departamento de Biofísica e Farmacologia, Universidade Federal do Rio Grande do Norte, 59072-970, Natal, RN, Brazil. umbertofulco@gmail.com.

Physical Chemistry Chemical Physics : PCCP
|October 8, 2021
PubMed
Summary

New inhibitors targeting EthR2 show promise for boosting ethionamide (ETH) activation against multidrug-resistant tuberculosis. BDM76060 and BDM76150 exhibit stronger binding, enhancing ETH

More Related Videos

Preparation of Enantiopure Non-Activated Aziridines and Synthesis of Biemamide B, D, and epiallo-Isomuscarine
11:04

Preparation of Enantiopure Non-Activated Aziridines and Synthesis of Biemamide B, D, and epiallo-Isomuscarine

Published on: June 13, 2022

3.2K
Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions
08:31

Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions

Published on: December 1, 2020

5.2K

Related Experiment Videos

Last Updated: Oct 17, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
10:29

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

Published on: May 9, 2025

1.7K
Preparation of Enantiopure Non-Activated Aziridines and Synthesis of Biemamide B, D, and epiallo-Isomuscarine
11:04

Preparation of Enantiopure Non-Activated Aziridines and Synthesis of Biemamide B, D, and epiallo-Isomuscarine

Published on: June 13, 2022

3.2K
Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions
08:31

Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions

Published on: December 1, 2020

5.2K

Area of Science:

  • Biochemistry
  • Structural Biology
  • Computational Chemistry

Background:

  • Ethionamide (ETH) is crucial for treating multidrug-resistant tuberculosis (MDR-TB).
  • ETH requires bioactivation by monooxygenase EthA, regulated by EthR and EthR2 transcriptional repressors.
  • Inhibiting EthR2 can enhance ETH activation, offering a strategy against MDR-TB.

Purpose of the Study:

  • To computationally evaluate the binding interactions of four novel inhibitors with the EthR2 repressor.
  • To correlate binding energies with experimental in vitro potency data for these EthR2 inhibitors.
  • To guide the development of improved ETH-activating compounds targeting the EthR2 pathway.

Main Methods:

  • Utilized crystallographic data and molecular simulations to calculate binding energies.
  • Employed density functional theory (DFT) with the molecular fractionation with conjugated caps (MFCC) approach.
  • Analyzed interactions of inhibitors BDM76060, BDM72201, BDM76150, and BDM72719 with EthR2.

Main Results:

  • All four inhibitors bind to the same site on EthR2.
  • BDM76060 and BDM76150 demonstrated significantly stronger binding interactions compared to BDM72201 and BDM72719.
  • Stronger binding of BDM76060 and BDM76150 correlates with their superior in vitro inhibitory effects.
  • Structural features, including functional groups and amino acid contacts, explain the differential binding affinities.

Conclusions:

  • BDM76060 and BDM76150 are promising lead compounds for enhancing ethionamide activity.
  • Computational analysis provides a basis for rational drug design targeting the EthR2 pathway.
  • Findings support further clinical investigation of these inhibitors to combat MDR-TB and reduce treatment burdens.