Frontiers in Drug Design and Discovery

Volume: 1

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Frontiers in Drug Design and Discovery is a book series devoted to publishing the latest and the most important advances in drug design and discovery. Eminent scientists write contributions on all ...
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Partition of Solvents and Co-Solvents of Nanotubes: Proteins and Cyclopyranoses

Pp. 231-266 (36)

Francisco Torrens


The main contribution to the water-accessible surface area of lysozyme helices is the hydrophobic term, while the hydrophilic part dominates in the sheet, what is related to the 1-octanol-, cyclohexane- and chloroform-water partition coefficients Po-ch-cf of helices, which are greater than those of the sheet are. The analysis of atom-group partial contributions to logPo-ch-cf allows building local maps. The molecular lipophilicity pattern differentiates among helices, sheet and binding site. For a given atom, logP is sensitive to the presence of other atoms. The contributions of C70-a-c atoms to logP are slightly greater than that of d-e are, which correlate with the distances from the nearest pentagon. (10,10) is the favourite single-wall carbon nanotube (SWNT), presenting consistency between a relatively small aqueous solubility and great Po-ch-cf. Efforts to use fullerenes-SWNTs in therapeutic applications are re-evaluated. There is a strong possibility for hydrophobic interactions between proteins and fullerenes-SWNTs in biomilieu, when the latter is used for biomedical applications, unless the molecule is delivered effectively at the intended site of action.


Institut Universitari de Ciencia Molecular, Universitat de Valencia, Dr. Moliner 50, E-46100 Burjassot (Valencia), Spain.