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 Experiment Videos

Analyzing toxicity through electrophilicity.

D R Roy1, U Sarkar, P K Chattaraj

  • 1Department of Chemistry, Indian Institute of Technology, Kharagpur, 721302, India.

Molecular Diversity
|June 10, 2006
PubMed
Summary
This summary is machine-generated.

Related Concept Videos

You might also read

Related Articles

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

Sort by
Same author

Evidence for the Collective Nature of Radial Flow in Pb+Pb Collisions with the ATLAS Detector.

Physical review letters·2026
Same author

Evidence for the Dimuon Decay of the Higgs Boson in pp Collisions with the ATLAS Detector.

Physical review letters·2025
Same author

Evidence for Longitudinally Polarized W Bosons in the Electroweak Production of Same-Sign W Boson Pairs in Association with Two Jets in pp Collisions at sqrt[s]=13  TeV with the ATLAS Detector.

Physical review letters·2025
Same author

Observation of tt[over ¯] Production in Pb+Pb Collisions at sqrt[s_{NN}]=5.02  TeV with the ATLAS Detector.

Physical review letters·2025
Same author

Search for Dark Matter Produced in Association with a Dark Higgs Boson in the bb[over ¯] Final State Using pp Collisions at sqrt[s]=13  TeV with the ATLAS Detector.

Physical review letters·2025
Same author

Search for Magnetic Monopole Pair Production in Ultraperipheral Pb+Pb Collisions at sqrt[s_{NN}]=5.36  TeV with the ATLAS Detector at the LHC.

Physical review letters·2025
Same journal

Discovery of novel perillyl and myrtenyl nucleobase conjugates as dual anti-Alzheimer and antimicrobial agents.

Molecular diversity·2026
Same journal

Integrative network pharmacology and molecular modelling identify taxifolin as a potential modulator of melatonin receptor MT1 in mood disorders.

Molecular diversity·2026
Same journal

Design, synthesis and biological evaluations of novel VEGFR-2 inhibitors based on Fruquintinib and Cabozantinib.

Molecular diversity·2026
Same journal

Integrative subtractive genomics and molecular dynamics-based approach for drug repurposing against female genital tuberculosis.

Molecular diversity·2026
Same journal

Design, synthesis, and biological evaluation of novel isobenzofuran-1(3H)-one derivatives with antioxidant properties and improved oral bioavailability.

Molecular diversity·2026
Same journal

Benchmarking docking and ML re-scoring screening performance for KRAS G12D in pancreatic cancer.

Molecular diversity·2026
See all related articles

This study explores how electrophilicity predicts the toxicity of polyaromatic hydrocarbons and other toxins. Using conceptual DFT, researchers found that electrophilicity effectively correlates with biological activity, simplifying toxicity assessments.

Area of Science:

  • Computational Chemistry
  • Toxicology
  • Quantitative Structure-Activity Relationships (QSAR)

Background:

  • Toxicological structure-activity relationships are complex and often require multiple descriptors.
  • Predicting chemical toxicity is crucial for risk assessment and drug development.
  • Conceptual Density Functional Theory (DFT) offers powerful tools for understanding chemical reactivity and interactions.

Purpose of the Study:

  • To assess the predictive power of conceptual DFT-based descriptors, specifically global and local electrophilicities, for chemical toxicity.
  • To investigate the quantitative structure-activity relationships (QSAR) of various toxins, including polyaromatic hydrocarbons (PAHs), polychlorinated dibenzofurans (PCDFs), polychlorinated biphenyls (PCBs), and aliphatic amines.
  • To demonstrate the utility of a single, directly relevant descriptor for explaining toxicity across different chemical classes.

Related Experiment Videos

Main Methods:

  • Utilized conceptual DFT to calculate global electrophilicity (omega) and local electrophilicity (omegamax+) descriptors.
  • Trained QSAR models using experimental toxicity data (pIC50 for Ah receptor binding, IGC50 for Tetrahymena pyriformis growth inhibition).
  • Validated models on independent test sets of different chemical classes (PCBs, amino alcohols) and combined datasets.

Main Results:

  • A strong correlation was observed between electrophilicity and the toxicity of electron-accepting toxins like PAHs, PCDFs, and PCBs.
  • Electrophilicity also effectively predicted the toxicity of electron-donating compounds such as aliphatic amines and amino alcohols.
  • Charge transfer simulations between toxins and biomolecules (nucleic acid bases) highlighted the importance of this interaction in observed toxicity.

Conclusions:

  • Global and local electrophilicity are robust descriptors for explaining the toxicity of diverse chemical compounds in both gas and solution phases.
  • The study validates the use of a single, conceptually derived descriptor for accurate toxicity prediction, simplifying QSAR modeling.
  • Understanding charge transfer interactions between toxins and biological systems is key to elucidating toxicological mechanisms.