ArticleJournal of nanoparticle research : an interdisciplinary forum for nanoscale science and technology
Advantages and limitations of classic and 3D QSAR approaches in nano-QSAR studies based on biological activity of fullerene derivatives.
Article in Journal of nanoparticle research : an interdisciplinary forum for nanoscale science and technology. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed.
- NANO.PTML model for read-across prediction of nanosystems in neurosciences. computational model and experimental case of study.Journal of nanobiotechnology · 2024Article
- Py-CoMFA, docking, and molecular dynamics simulations of Leishmania (L.) amazonensis arginase inhibitors.Scientific reports · 2024Article
- Sampling and Scoring in Protein-Protein Docking.Methods in molecular biology (Clifton, N.J.) · 2024Article
- A review on the structural characterization of nanomaterials for nano-QSAR models.Beilstein journal of nanotechnology · 2024Review
- QSAR, homology modeling, and docking simulation on SARS-CoV-2 and pseudomonas aeruginosa inhibitors, ADMET, and molecular dynamic simulations to find a possible oral lead candidate.Journal, genetic engineering & biotechnology · 2022Article
- Investigation of potential descriptors of chemical compounds on prevention of nephrotoxicity via QSAR approach.Computational and structural biotechnology journal · 2022Article
- Carbon-based antiviral nanomaterials: graphene, C-dots, and fullerenes. A perspective.Chemical science · 2020Review
- A Comprehensive Cheminformatics Analysis of Structural Features Affecting the Binding Activity of Fullerene Derivatives.Nanomaterials (Basel, Switzerland) · 2020Article
- NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools forComputational and structural biotechnology journal · 2020Review
- Nano-(Q)SAR for Cytotoxicity Prediction of Engineered Nanomaterials.Molecules (Basel, Switzerland) · 2019Review
- The conformation-independent QSPR approach for predicting the oxidation rate constant of water micropollutants.Environmental science and pollution research international · 2017Article
- Predictive Structure-Based Toxicology Approaches To Assess the Androgenic Potential of Chemicals.Journal of chemical information and modeling · 2017Article
- Decrypting Strong and Weak Single-Walled Carbon Nanotubes Interactions with Mitochondrial Voltage-Dependent Anion Channels Using Molecular Docking and Perturbation Theory.Scientific reports · 2017Article
- NanoEHS beyond Toxicity - Focusing on Biocorona.Environmental science. Nano · 2017Article
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Authors and funding
9 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In this contribution, the advantages and limitations of two computational techniques that can be used for the investigation of nanoparticles activity and toxicity: classic nano-QSAR (Quantitative Structure-Activity Relationships employed for nanomaterials) and 3D nano-QSAR (three-dimensional Quantitative Structure-Activity Relationships, such us Comparative Molecular Field Analysis, CoMFA/Comparative Molecular Similarity Indices Analysis, CoMSIA analysis employed for nanomaterials) have been briefly summarized. Both approaches were compared according to the selected criteria, including: efficiency, type of experimental data, class of nanomaterials, time required for calculations and computational cost, difficulties in the interpretation. Taking into account the advantages and limitations of each method, we provide the recommendations for nano-QSAR modellers and QSAR model users to be able to determine a proper and efficient methodology to investigate biological activity of nanoparticles in order to describe the underlying interactions in the most reliable and useful manner.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.