Ball milling approach to prepare new Cd(II) and Zn(II) complexes; characterization, crystal packing, cyclic voltammetry and MOE-docking agrees with biological assay

被引：29

作者：

Alzahrani, Seraj ^{[1
]}

Morad, Moataz ^{[2
]}

Bayazeed, Abrar ^{[2
]}

Aljohani, Meshari M. ^{[3
]}

Alkhatib, Fatmah ^{[2
]}

Shah, Reem ^{[2
]}

Katouah, Hanadi ^{[2
]}

Abumelha, Hana M. ^{[4
]}

Althaga, Isamil ^{[2
]}

Zaky, Rania ^{[5
]}

El-Metwaly, Nashwa M. ^{[2
,5
]}

机构：

[1] Taibah Univ, Dept Chem, Coll Sci, Medina, Saudi Arabia

[2] Umm Al Qura Univ, Dept Chem, Fac Appl Sci, Mecca, Saudi Arabia

[3] Tabuk Univ, Fac Sci, Dept Chem, Tabuk 71491, Saudi Arabia

[4] Princess Nourah Bint Abdulrahman Univ, Dept Chem, Fac Sci, Riyadh, Saudi Arabia

[5] Mansoura Univ, Dept Chem, Fac Sci, El Gomhoria St, Mansoura, Egypt

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2020年 / 1218卷

关键词：

PARAMETERS; ANTITUMOR; ANTIBACTERIAL; DFT/B3LYP; MIXTURES; KINETICS; METALS;

D O I：

10.1016/j.molstruc.2020.128473

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：

A simple green strategy was efficiently used for quantitative solvent-free synthesis of Cd (II) and Zn (II) complexes by using ball milling technique. The produced complexes were illustrated by using various spectroscopic (1H &13C NMR, IR, EDX, TEM, SEM) and analytical techniques. The octahedral geometry was proposed for such diamagnetic complexes having 1:2 (M:L) molar ratio through mono-negative tri-dentate binding mode. Conformational study was carried out by applying DFT, to predict the optimized configuration for the tested compounds. Surface properties were studied by using Crystal explorer 3.1 software as well as VESTA package. The molecular packing was appeared strong and closely contact within the ligand and Zn(II) complex crystals. The 2D-fingerprint plots displayed the favourable contribution of carbon and oxygen atoms in packing systems. Moreover, the in-vitro antimicrobial assay via MIC technique revealed the moderate or ineffective behaviour predominantly. Such was confirmed through docking simulation approach. The antioxidant assay displayed a promising behaviour in scavenging free radicals that appeared obviously with the two complexes. Also, antitumor assay towards HCT-116 cell line reveals the effectiveness of the two complexes. Finally, the kinetic parameters for Zn (II) were evaluated by applying cyclic voltammetry technique in the absence/presence of ligand using a glassy carbon electrode. © 2020 Elsevier B.V.

引用

页数：12

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