Kosevich M V, Shelkovsky V S, Stepanian S G
B. Verkin Institute for Low Temperature Physics and Engineering of the Academy of Sciences of Ukraine, Lenin Ave. 47, Kharkov 310164, Ukraine.
Biophys Chem. 1996 Jan;57(2-3):123-31. doi: 10.1016/0301-4622(95)00053-6.
Structural and electronic parameters of the chemotherapeutic alkylating drug thiotepa obtained by MNDO and MINDO/3 quantum mechanical calculations are used to explain some physical, chemical and biological properties of this compound. On the basis of the revealed difference between the preferential conformations of the thiotepa molecule in crystal and vacuum, a conclusion is made concerning the precautions in the choice of the appropriate molecular geometry in the search of structure-activity correlations. The theoretical data are also applied to the explanation of some peculiarities of soft ionization mass spectra of thiotepa, in particular its sensitivity to high field effects and the absence of protonation. The modeling of some reactions of thiotepa directly in the conditions of field ionization mass spectrometric experiment is discussed.
通过MNDO和MINDO/3量子力学计算得到的化疗烷化剂药物噻替派的结构和电子参数，用于解释该化合物的一些物理、化学和生物学性质。基于所揭示的噻替派分子在晶体和真空中优先构象的差异，得出了在寻找构效关系时选择合适分子几何结构的注意事项。理论数据还用于解释噻替派软电离质谱的一些特性，特别是其对高场效应的敏感性和质子化的缺失。讨论了直接在场电离质谱实验条件下对噻替派一些反应的建模。
