How fullerene derivatives (FDs) act on therapeutically important targets associated with diabetic diseases

Natalja Fjodorova,Marjana Novič,Katja Venko,Viktor Drgan,Bakhtiyor Rasulev,Melek Türker Saçan,Safiye Sağ Erdem,Gulcin Tugcu,Alla P. Toropova,Andrey A. Toropov

Computational and Structural Biotechnology Journal（2022）

Cited 8|Views9

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Abstract

•Five proteins related to diabetic disease were selected from Protein Data Bank.•Binding scores were calculated for five proteins with 169 fullerene derivatives.•Correlation between drug-like descriptors and binding scores activity was examined.•The contribution of descriptors to protein-ligand binding was demonstrated.•The QSARs models for prediction of binding scores activity were built.

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Key words

Fullerene-based nanoparticles,Fullerene derivatives,Neural network models,Anti-diabetic targets,Protein–ligand binding

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