Interaction of nano structure material with heme molecule: Modelling approach

Abstract

As the emerging utilization of nano materials, their possible interactions with living cells must be of concern. The present work is dedicated to study the possible interaction between C 60 epoxides (C 60-O) and hemoglobin. A model for crystal structure and vibrational spectra of fullerene and its epoxides are introduced on the basis of AM1 semiemperical quantum mechanical method. Results indicate the possibility for fullerene epoxide to interact with heme molecule. CO, CO 2 interaction with heme is carried out for comparison. Results indicate that the interaction of C 60-O with heme is more likely to happen as adsorb state and complex. This interaction affects the role of heme molecule as gas transporter. Copyright © 2012 American Scientific Publishers All rights reserved.