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Open AccessArticle

A Comprehensive Cheminformatics Analysis of Structural Features Affecting the Binding Activity of Fullerene Derivatives

1
National Institute of Chemistry, SI-1000 Ljubljana, Slovenia
2
Department of Coatings and Polymeric Materials, North Dakota State University, Fargo, ND 58102, USA
*
Author to whom correspondence should be addressed.
Nanomaterials 2020, 10(1), 90; https://doi.org/10.3390/nano10010090
Received: 12 December 2019 / Revised: 24 December 2019 / Accepted: 27 December 2019 / Published: 2 January 2020
(This article belongs to the Special Issue The Two Faces of Nanomaterials: Toxicity and Bioactivity)
Nanostructures like fullerene derivatives (FDs) belong to a new family of nano-sized organic compounds. Fullerenes have found a widespread application in material science, pharmaceutical, biomedical, and medical fields. This fact caused the importance of the study of pharmacological as well as toxicological properties of this relatively new family of chemicals. In this work, a large set of 169 FDs and their binding activity to 1117 proteins was investigated. The structure-based descriptors widely used in drug design (so-called drug-like descriptors) were applied to understand cheminformatics characteristics related to the binding activity of fullerene nanostructures. Investigation of applied descriptors demonstrated that polarizability, topological diameter, and rotatable bonds play the most significant role in the binding activity of FDs. Various cheminformatics methods, including the counter propagation artificial neural network (CPANN) and Kohonen network as visualization tool, were applied. The results of this study can be applied to compose the priority list for testing in risk assessment related to the toxicological properties of FDs. The pharmacologist can filter the data from the heat map to view all possible side effects for selected FDs.
Keywords: fullerene derivatives; drug-like descriptors; binding activity; cheminformatics; neural networks modelling; hydrogenation; pharmacology; toxicology fullerene derivatives; drug-like descriptors; binding activity; cheminformatics; neural networks modelling; hydrogenation; pharmacology; toxicology
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MDPI and ACS Style

Fjodorova, N.; Novič, M.; Venko, K.; Rasulev, B. A Comprehensive Cheminformatics Analysis of Structural Features Affecting the Binding Activity of Fullerene Derivatives. Nanomaterials 2020, 10, 90.

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