Comparative and biological studies of Cu2+bicine and tricine chelates and their structures by single-crystal X-ray, DFT/B3LYP, and molecular docking studies

被引：3

作者：

Mostafa, Mohsen M. ^{[1
]}

El-Shora, Hamed M. ^{[2
]}

Elemam, Haitham K. ^{[1
]}

Al-Assy, Waleed H. ^{[3
]}

机构：

[1] Mansoura Univ, Fac Sci, Chem Dept, Mansoura, Egypt

[2] Mansoura Univ, Fac Sci, Bot Dept, Mansoura, Egypt

[3] New Valley Univ, Fac Sci, Chem Dept, Kharga Oasis, Egypt

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2023年 / 1279卷

关键词：

Bicine and tricine complexes; Cu 2+complexes; Biological activity studies; X ray single crystal; Hirshfeld surface analysis; HYDROGEN-BONDS; COMPLEXES; COPPER(II); LIPOXYGENASE; CU(II); INHIBITORS; OXIDASE; BUFFER;

D O I：

10.1016/j.molstruc.2023.134963

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：

Comparative studies of Cu2 +chelates derived from bicine (bic) and tricine (tric) with the chemical for-mulae, [Cu(bic-H)2 ] and [Cu(tric-H)2], were investigated. The geometries of the chelates were character-ized by chemical, spectral (IR, UV-Vis., EPR), and magnetic studies and confirmed by single-crystal x-ray. Electrostatic potential maps of the ligand (bic) and its Cu chelate were obtained using DFT calculations. Also, Hirshfeld (HS) is investigated to understand the structural shape of the crystal and the method of backing. Moreover, this investigation explains the bearable input of the radical subsisting excite to the lipoxygenase (LOX) inhibitory mechanism of bicine and tricine. Finally, antitumor activity against colon carcinoma cells (HCT-116 cell line) and breast cancer (MCF-7) is tested. The biological activity provides us with promising results against cancer.(c) 2023 Elsevier B.V. All rights reserved.

引用

页数：18

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