Computational and Mathematical Methods in Medicine
Volume 9 (2008), Issue 3-4, Pages 231-243
Original Article

HIV-1 Integrase–DNA Interactions Investigated by Molecular Modelling

International School for Advanced Studies and CNR-INFM Democritos, Trieste, Italy

Received 28 February 2008; Accepted 4 April 2008

Copyright © 2008 Hindawi Publishing Corporation. 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.


HIV-1 integrase is the viral enzyme responsible for the insertion of the viral DNA into the host cell chromosome. This process occurs through two distinct biochemical reactions: the 3′-processing of the viral DNA and the transesterification reaction. Because experimental structural information on the reaction intermediate is not available, several molecular models have been developed. Unfortunately, none of the models of the enzyme–substrate complex is fully consistent with the available molecular biological data. We have constructed a new theoretical model based on mutagenesis experiments and cross-linking data, using a relatively accurate computational setup. The structural features of the model along with its limitations are discussed here.