2D, 3D and Hybrid QSAR Studies of Nostoclide Analogues as Inhibitors of the Photosystem II

Ferreira, Márcia M. C.

doi:10.21577/0103-5053.20180175

Cited by 1 publication

(1 citation statement)

References 31 publications

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“…The 1D-QSAR approach allows for the determination of correlations for 1D descriptors (pKa, log P, structural fragments, and fingerprints) with biological activity [ 89 ]. To date, the 2D-QSAR method has been widely explored in many studies for the study of toxic or medicinal chemistry, which was first proposed in the early 1970s [ 90 ]. In general, the physio-chemical properties of 2D-QSAR consider various parameters, including geometric parameters, the polar surface area, topological indices, and molecular fingerprints.…”

Section: Category Of In Silico Modelsmentioning

confidence: 99%

Current Strategies in Assessment of Nanotoxicity: Alternatives to In Vivo Animal Testing

Huang

Lee

Hsu

et al. 2021

IJMS

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Millions of experimental animals are widely used in the assessment of toxicological or biological effects of manufactured nanomaterials in medical technology. However, the animal consciousness has increased and become an issue for debate in recent years. Currently, the principle of the 3Rs (i.e., reduction, refinement, and replacement) is applied to ensure the more ethical application of humane animal research. In order to avoid unethical procedures, the strategy of alternatives to animal testing has been employed to overcome the drawbacks of animal experiments. This article provides current alternative strategies to replace or reduce the use of experimental animals in the assessment of nanotoxicity. The currently available alternative methods include in vitro and in silico approaches, which can be used as cost-effective approaches to meet the principle of the 3Rs. These methods are regarded as non-animal approaches and have been implemented in many countries for scientific purposes. The in vitro experiments related to nanotoxicity assays involve cell culture testing and tissue engineering, while the in silico methods refer to prediction using molecular docking, molecular dynamics simulations, and quantitative structure–activity relationship (QSAR) modeling. The commonly used novel cell-based methods and computational approaches have the potential to help minimize the use of experimental animals for nanomaterial toxicity assessments.

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Section: Category Of In Silico Modelsmentioning

confidence: 99%