title: Interactions of Nucleic Acid Bases with Temozolomide. Stacked, Perpendicular, and Coplanar Heterodimers.
abstract: Temozolomide (TMZ) was paired with each of the five nucleic acid bases, and the potential energy surface searched for all minima, in the context of dispersion-corrected density functional theory and MP2 methods. Three types of arrangements were observed, with competitive stabilities. Coplanar H-bonding structures, reminiscent of Watson-Crick base pairs were typically the lowest in energy, albeit by a small amount. Also very stable were perpendicular arrangements that included one or more H-bonds. The two monomers were stacked approximately parallel to one another in the third category, some of which contained weak and distorted H-bonds. Dispersion was found to be a dominating attractive force, largest for the stacked structures, and smallest for the coplanar dimers.
authors: Faculty of Science University of Kinshasa , B.P. 190 Kinshasa XI, D. R. Congo.
authors: Okuma Emile
authors: OE
authors: Kasende
authors: Department of Chemistry & Biochemistry, Utah State University , Logan, Utah 84322-0300, United States.
authors: Vincent de Paul N
authors: Vde P
authors: Nziko
authors: Department of Chemistry & Biochemistry, Utah State University , Logan, Utah 84322-0300, United States.
authors: Steve
authors: S
authors: Scheiner
mesh_terms: D000225:Adenine / Q000737:chemistry*; D003596:Cytosine / Q000737:chemistry*; D003606:Dacarbazine / Q000031:analogs & derivatives* / Q000737:chemistry; D019281:Dimerization; D006147:Guanine / Q000737:chemistry*; D011789:Quantum Theory; D000077204:Temozolomide; D013941:Thymine / Q000737:chemistry*; D014498:Uracil / Q000737:chemistry*
chemical_list: D014498:Uracil; D006147:Guanine; D003606:Dacarbazine; D003596:Cytosine; D000225:Adenine; D013941:Thymine; D000077204:Temozolomide