Synthesis, structural characterization, DFT studies, hirschfel surface analysis, and molecular docking studies of a Cu(II) complex derived from salicylaldehyde

被引：0

作者：

Kadhiravan, S. ^{[1
,2
,3
]}

Azam, Mohammad ^{[4
]}

Kumar, Manjeet ^{[5
]}

Ansari, Azaj ^{[5
]}

Mohapatra, Ranjan K. ^{[6
]}

Al-Resayes, Saud I. ^{[4
]}

Oueslati, Yathreb ^{[7
]}

Alam, Mahboob ^{[8
]}

Rajkumar, K. ^{[9
]}

Senthilkumar, G. ^{[1
,2
,3
,9
]}

机构：

[1] Swami Dayananda Coll Arts & Sci, Dept Chem, Manjakkudi 612610, India

[2] Swami Dayananda Coll Arts & Sci, Dept Phys, Manjakkudi 612610, India

[3] Bharathidasan Univ, Tiruchirappalli, Tamil Nadu, India

[4] King Saud Univ, Coll Sci, Dept Chem, POB 2455, Riyadh 11451, Saudi Arabia

[5] Cent Univ Haryana, Dept Chem, Mahendergarh 123031, Haryana, India

[6] Govt Coll Engn, Dept Chem, Keonjhar 758002, Odisha, India

[7] Carthage Univ, Lab Chem Mat, Fac Sci Bizerte, Zarzouna 7021, Tunisia

[8] Dongguk Univ, Dept Safety Engn, 123 Dongdae Ro, Gyeongju 780714, Gyeongbuk, South Korea

[9] AVC Coll Autonomous, Dept Microbiol, Mayiladuthurai 609305, India

来源：

POLYHEDRON | 2023年 / 246卷

关键词：

Copper complex; Crystal structure; DFT studies; Hirschfeld surface analyses; Molecular docking studies; EFFECTIVE CORE POTENTIALS; DNA;

D O I：

10.1016/j.poly.2023.116691

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

A novel Cu(II) complex, designated as [(Cu)3(Saly)3], has been synthesized and studied using a variety of physiochemical methods, including elemental analysis, UV-Vis, and FT-IR spectroscopy. In order to further investigate the structure of the complex, single crystal X-ray crystallography has also been used, which reveals that the crystal exits in an orthorhombic system with the structural parameters a = 5.2212(4) angstrom, b =10.5554(10) angstrom, c = 21.859(2) angstrom and Z = 4. The antimicrobial activity of the studied complex is carried out, suggesting it to be strong antimicrobial agent. For in silico studies, molecular docking simulations were performed on the crystal structure of target protein (PDB ID) 1DTD, 3FVU, and 4UXU in order to assess the ability of the investigated complex to attach to these target macromolecules.

引用

页数：8

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