Comparative study of antitumor active cyclo(Gly-Leu) dipeptide: A computational and molecular modeling study

被引：18

作者：

Celik, Sefa ^{[1
]}

Ozel, Aysen E. ^{[2
]}

Akyuz, Sevim ^{[3
]}

机构：

[1] Istanbul Univ, Fac Engn, Elect Elect Engn Dept, TR-34320 Istanbul, Turkey

[2] Istanbul Univ, Fac Sci, Dept Phys, TR-34134 Istanbul, Turkey

[3] Istanbul Kultur Univ, Sci & Letters Fac, Dept Phys, Atakoy Campus, TR-34156 Istanbul, Turkey

来源：

VIBRATIONAL SPECTROSCOPY | 2016年 / 83卷

关键词：

Cyclic dipeptides; DFT calculations; Glycine; Leucine; NBO analysis; Vibrational analysis; AB-INITIO; VIBRATIONAL ANALYSIS; CRYSTAL-STRUCTURE; SOLID-STATE; SUPER-SENSITIVITY; DFT CALCULATIONS; RAMAN-SPECTRA; FORCE-FIELDS; L-LEUCINE; DIKETOPIPERAZINE;

D O I：

10.1016/j.vibspec.2016.01.007

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

The conformational behavior and vibrational spectra of cyclo(Gly-Leu) dipeptide, which is an important biological active compound and a therapeudic agent, have been investigated by computational methods. The theoretically possible stable conformers of free cyclo(Gly-Leu) dipeptide in electronic ground state were obtained by performing conformational analysis following DFT calculations. Further, to predict the intermolecular hydrogen bonding interactions in solid phase, various dimer structures were modeled. The optimized geometry and the wavenumbers for cyclo(Gly-Leu) and its dimers have been calculated by DFT method with B3LYP functional, 6-31++G(d,p) basis set. The complete assignment of the bands was performed based on the potential energy distributions (PED%) and experimental wavenumber shifts upon N-deuteration. General agreements between the observed and calculated frequencies are shown. Chemical interpretation of hyperconjugative interactions was carried out by natural bond orbital (NBO) analysis. Finally, HOMO and LUMO energy levels have been calculated. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：57 / 69

页数：13

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