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Journal of Nanomaterials
Volume 2015, Article ID 374218, 8 pages
Research Article

In Silico Study of Spacer Arm Length Influence on Drug Vectorization by Fullerene C60

1Research Unity of Modeling in Fundamental Sciences and Didactics, Université de Tunis El Manar, IPEIEM, BP 254, El Manar 2, 2096 Tunis, Tunisia
2LETIAM, Lip(Sys)2, University of Paris Sud, IUT d’Orsay, Plateau de Moulon, 91400 Orsay, France

Received 12 January 2015; Revised 9 May 2015; Accepted 10 May 2015

Academic Editor: Miguel A. Correa-Duarte

Copyright © 2015 Haifa Khemir et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


This work studies theoretically the effect of spacer arm lengths on the characteristics of a fullerene C60-based nanovector. The spacer arm is constituted of a carbon chain including a variable number of methylene groups (n = 2–11). To improve the ability of the fullerene carriage, two arms are presented simultaneously through a malonyl bridge. Then the evolution of selected physicochemical parameters is monitored as a function of the spacer arm length and the angle between the two arms. We show here that while the studied characteristics are almost independent of the spacer arm length or vary monotonically with it, the dipole moment and its orientation vary periodically with the parity of the number of carbon atoms. This periodicity is related to both modules and orientations of dipole moments of the spacer arms. In the field of chemical synthesis, these results highlight the importance of theoretical calculations for the optimization of operating conditions. In the field of drug discovery, they show that theoretical calculations of the chemical properties of a drug candidate can help predict its in vivo behaviour, notably its bioavailability and biodistribution, which are known to be tightly dependent of its polarity.