Document Type
Article
Journal/Book Title
Comp. Theor. Chem.
Publication Date
1-1-2014
Volume
1034
First Page
26
Last Page
31
Abstract
Computational methods are used to predict the most favorable site of temozolomide towards attack by a water molecule. The energetics of the various complexes are presented as well as their geometries, including perturbations of each subunit caused by the presence of the other. Molecular electrostatic potential and Natural Bond Orbital (NBO) data are used to understand the interactions which conclude the terminal amide group is the preferred attack site where water can act as simultaneous proton donor and acceptor. Other potential proton acceptor N atoms within the aromatic ring structure represent weaker binding sites. Some of the less strongly bound structures include a CH⋯O H-bond.
Recommended Citation
Interaction between Temozolomide and Water: Preferred Binding Sites O. E. Kasende, A. Matondo, M. Muzomwe, J. T. Muya, S. Scheiner Comp. Theor. Chem. 2014 1034 26-31
