Conformational landscape of platinum(II)-tetraamine complexes: DFT and NBO studies

被引：9

作者：

Yongye, Austin B. ^{[1
]}

Giulianotti, Marc A. ^{[1
]}

Nefzi, Adel ^{[1
]}

Houghten, Richard A. ^{[1
]}

Martinez-Mayorga, Karina ^{[1
]}

机构：

[1] Torrey Pines Inst Mol Studies, Port St Lucie, FL 34987 USA

来源：

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN | 2010年 / 24卷 / 03期

基金：

美国国家科学基金会;

关键词：

Conformational analysis; Platinum(II)-tetraamine complexes; Natural bond orbital; Potential energy surface; EFFECTIVE CORE POTENTIALS; MOLECULAR CALCULATIONS; PLATINUM COMPLEXES; CISPLATIN ANALOGS; METAL-COMPLEXES; CHEMICAL SPACE; ACID; CYTOTOXICITY; INHIBITORS; CRYSTAL;

D O I：

10.1007/s10822-010-9328-6

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The potential energy surfaces of chiral tetraamine Pt(II) coordination complexes were computed at the B3LYP/LANL2DZ level of theory by a systematic variation of two dihedral angles: C12-C15-C34-C37 (theta) and C24-C17-C31-C48 (psi) employing a grid resolution of 30A degrees. Potential energy surfaces calculated using density functional theory methods and Boltzmann-derived populations revealed strong preference for one diasteromer of each series studied. In addition, natural bond orbital analysis show that the minima are stabilized predominantly by a combination of electronic interactions between two phenyl groups, the phenyl groups and the Pt2+ ion, as well as with the amine groups. Additional experimental characterization of the diasteroisomers studied here is in progress and will permit further molecular modeling studies with the appropriate stereochemistry.

引用

页码：225 / 235

页数：11

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