Interaction between temozolomide and HCl: Preferred binding sites

被引：8

作者：

Kasende, Okuma Emile ^{[1
]}

Matondo, Aristote ^{[1
]}

Muya, Jules Tshishimbi ^{[1
]}

Scheiner, Steve ^{[2
]}

机构：

[1] Univ Kinshasa, Fac Sci, BP 190 Kinshasa 11, Kinshasa, DEM REP CONGO

[2] Utah State Univ, Dept Chem & Biochem, Logan, UT 84322 USA

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2016年 / 1075卷

关键词：

H-bonds; Regioselectivity; Molecular electrostatic potential; NBO; BOND ORBITAL ANALYSIS; ELECTROSTATIC POTENTIAL SURFACE; SPECTROSCOPIC FT-IR; ANTITUMOR IMIDAZOTETRAZINES; DRUG; RAMAN; ENERGY;

D O I：

10.1016/j.comptc.2015.11.017

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

B3LYP, B3LYP-D3 and MP2 calculations are used to predict the preferred site of binding of HCl to temozolomide (TMZ). Binding energies, bond length perturbations, and infrared spectra of the various heterodimers indicate that the O-atom of the terminal amide group is the preferred attack site. The interaction is strong with binding energy of roughly 30 kJ mol(-1). The molecular electrostatic potential surrounding TMZ is consistent with this preference, but is unable to fully account for the energetic ordering of the other minima. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：82 / 86

页数：5

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