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Article
Interaction between Temozolomide and Water: Preferred Binding Sites
Comp. Theor. Chem.
  • O. E. Kasende
  • A. Matondo
  • M. Muzomwe
  • J. T. Muya
  • Steve Scheiner, Utah State University
Document Type
Article
Publication Date
1-1-2014
DOI
10.1016/j.comptc.2014.02.005
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.
Citation Information
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