Nitrojen Donör Ligantları İçeren Diklofenaklı yeni bir Kobalt-(II) Kompleksinin Sentez, Kristalografik Yapı, Spektral (FT-IR, UV) Özellikleri, Hirshfeld Yüzey Analizi ve Moleküler Kenetlenme Çalışmaları

Year 2022, Volume: 9 Issue: 2, 695 - 707, 31.05.2022

Serap Uzun

https://doi.org/10.31202/ecjse.995055

Abstract

Yeni diklofenak bazlı cobalt (II) kompleksi, bis {2- [2-(2,6-dikloro anilino) fenil] asetato-κ'O, O'} bis (2-metil-1H-imidazol-κN3cobalt (II) sentezlenmiş ve FT-IR, UV spektroskopileri ve tek kristal X-ışını kırınımı ile karakterize edilmiştir. Başlık kompleksi I2/a momoklinik uzay grubunda a = 19.0546(8) Å, b = 13.7167(8) Å, c = 14.7165(7) Å, a = 90˚, b = 13.7167(8) Å ve g = 90˚ ve Z=4 ile kristalleşir. X-ışını kırınım tekniğine göre, kobalt iyonu diklofenak ve metil imidazol ligandlarına koordinedir ve başlık kompleksi τ_4^' = 0.75 ile çarpık bir tetrahedral formu benimsemektedir. Monomer, 3-boyutlu uzayda tabaka yapıları oluşturmak için C–H···π etkileşimlerinin yanı sıra moleküller arası geleneksel C–H···O and C–H···N hidrojen bağları yoluyla bağlanır. Ek olarak başlık kompleksindeki moleküller arası etkileşimler Hirshfeld yüzey analizi tekniği kullanılarak incelenmiştir. Kompleksin başlıca etkileşimleri, H···H (46%), H···Cl (21%), C···H (17.2%) ve O···H (7.6%) dır. Son olarak başlık molekülünün sırasıyla, anti-tümör ve anti-inflamatuar aktiviteye sahip olup olmadığını göstermek için iki farklı reseptör (5U9D ve 4XTA) ile moleküler kenetlenme çalışmaları yapılmıştır.

Keywords

Kobalt (II), Diklofenak, Kristal yapı, Hirshfeld yüzey analizi, Moleküler kenetlenme

Synthesis, Crystallographic Structure, Spectral (FT-IR, UV) Properties, Hirshfeld Surface Analysis and Molecular Docking Studies of a New Cobalt-(II) Complex with Diclofenac Including Nitrogen Donor Ligands

Abstract

The new diclofenac-based cobalt (II) complex, namely bis {2- [2-(2,6-dichloro anilino) phenyl] acetato-κ'O, O'} bis (2-methyl-1H-imidazole-κN3cobalt (II) has been synthesized and characterized by FT–IR, UV spectroscopies and single crystal X-ray diffraction techniques. The title complex crystallizes in the monoclinic space group I2/a with a = 19.0546(8) Å, b = 13.7167(8) Å, c = 14.7165(7) Å, a = 90˚, b = 13.7167(8) Å and g = 90˚ and Z=4. According to the X-ray diffraction technique results, the cobalt ion is coordinated to diclofenac and methyl imidazole ligands and the title complex adopts a distorted tetrahedral geometry with τ_4^' = 0.75. The monomer is linked by conventional C–H···O and C–H···N intermolecular hydrogen bonds as well as C–H···π interactions to form sheet structures in 3D space. Additionally, the intermolecular interactions in the title complex have examined using Hirshfeld surface analysis technique. The major interactions of the complex are H···H (46%), H···Cl (21%), C···H (17.2%) and O···H (7.6%). Finally, molecular docking studies with different two receptors (5U9D and 4XTA) have been performed to show whether the title molecule has anti-tumor and anti-inflammatory activity, respectively.

Keywords

Cobalt (II), Diclofenac, Crystal structure, Hirshfeld surface analysis, Molecular docking.

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