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

Quantum mechanical quantitative structure-activity relationships to avoid mutagenicity.

Andrew J Holder1, Lin Ye

  • 1Department of Chemistry, University of Missouri-Kansas City, Kansas City, MO 64110, United States. holdera@umkc.edu

Dental Materials : Official Publication of the Academy of Dental Materials
|July 1, 2008
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

Ozone pretreatment of wastewater containing aromatics reduces antibiotic resistance genes in bioreactors: The example of p-aminophenol.

Environment international·2020
Same author

The intrinsic microstructure of supramolecular hydrogels derived from α-cyclodextrin and pluronic F127: nanosheet building blocks and hierarchically self-assembled structures.

Soft matter·2020
Same author

Ambulatory Surgery Protocol for Endoscopic Endonasal Resection of Pituitary Adenomas: A Prospective Single-arm Trial with Initial Implementation Experience.

Scientific reports·2020
Same author

Generation of HIV-1-infected patients' gene-edited induced pluripotent stem cells using feeder-free culture conditions.

AIDS (London, England)·2020
Same author

A pH-sensitive nano drug delivery system of doxorubicin-conjugated amphiphilic polyrotaxane-based block copolymers.

Biomaterials science·2020
Same author

Atypical presentations of coronavirus disease 2019 in a patient with acute obstructive suppurative cholangitis.

Clinics and research in hepatology and gastroenterology·2020
Same journal

Design and performance evaluation of biphenyl-based high-performance dental composite resins reinforced with porous lithium disilicate.

Dental materials : official publication of the Academy of Dental Materials·2026
Same journal

Bioactive flavonoid primers for stable and antibacterial bonding to caries-affected dentin.

Dental materials : official publication of the Academy of Dental Materials·2026
Same journal

Fatigue behaviour of direct and CAD/CAM indirect restorative materials bonded to a dentine analogue substrate.

Dental materials : official publication of the Academy of Dental Materials·2026
Same journal

A high-filler-content 3D-printable composite enabled by a novel silanization process bridging the performance gap with milled materials for definitive dental prostheses.

Dental materials : official publication of the Academy of Dental Materials·2026
Same journal

Enhancing printing accuracy and mechanical properties of DLP dental resin via silanized cellulose nanocrystals.

Dental materials : official publication of the Academy of Dental Materials·2026
Same journal

self-assembled pH-responsive antibacterial nanoparticles disturb cell envelope integrity and suppress virulence factors of Streptococcus mutans.

Dental materials : official publication of the Academy of Dental Materials·2026
See all related articles

This study developed a quantitative structure-activity relationship (QSAR) model to predict mutagenicity of organic molecules. The model accurately predicts Ames TA100 mutagenicity, aiding in the design of safer materials.

Area of Science:

  • Computational Chemistry
  • Toxicology
  • Medicinal Chemistry

Background:

  • Mutagenicity is a key concern in chemical safety and drug development.
  • Quantitative Structure-Activity Relationships (QSAR) are valuable tools for predicting chemical properties.
  • Predicting mutagenicity requires accurate models that capture molecular determinants.

Purpose of the Study:

  • To develop a quantum mechanically based QSAR model for predicting Ames TA100 mutagenicity.
  • To establish a reliable method for explaining mutagenic potential of organic molecules.
  • To create a predictive tool for designing safer chemical compounds.

Main Methods:

  • A dataset of 35 structurally similar molecules with epoxide functionalities was used.
  • Quantum mechanical (QM) calculations (SAM1 method) were employed for property analysis.

Related Experiment Videos

  • A two-descriptor regression model was constructed using QM-derived descriptors.

    • Main Results:

    • The developed QSAR model utilizes ESP-HACA-1/TMSA and HOMO-LUMO energy gap as descriptors.
    • The model achieved high statistical significance with R-squared values of 0.857 (adjusted R-squared: 0.818) and cross-validation R-squared of 0.848.
    • Descriptors correlate with membrane transport and molecular reactivity, explaining mutagenic potential.

    Conclusions:

    • The QSAR model facilitates the design of non-mutagenic monomers for applications like dental composites.
    • This model serves as an effective screening tool for assessing the mutagenicity of novel materials.
    • The findings contribute to the development of safer chemical products through predictive toxicology.