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Predicting the binding properties of single walled carbon nanotubes (SWCNT) with an ADP/ATP mitochondrial carrier using molecular docking, chemoinformatics, and nano-QSBR perturbation theory

2016; Royal Society of Chemistry; Volume: 6; Issue: 63 Linguagem: Inglês

10.1039/c6ra08883j

2046-2069

Michael González‐Durruthy, Adriano Velasque Werhli, Luisa Rodrigues Cornetet, Karina Machado, Humberto González‐Díaz, Wilson Wasiliesky, Caroline Pires Ruas, Marcos A. Gelesky, José María Monserrat,

Computational Drug Discovery Methods

Interactions between single walled carbon nanotubes (SWCNT) family with mitochondrial ADP/ATP carrier (ANT-1) were evaluated using constitutional and electronic nanodescriptors defined by ( n , m )-Hamada indexes (armchair, zig-zag and chiral).