Spectroscopic Analysis, Quantum Chemical Calculations and Molecular Docking Studies of Organometallic Copper Complex

Year 2024, , 1782 - 1806, 15.12.2024

Mert Çayli , Enis Güzel , Mustafa Macit , Metin Yavuz

https://doi.org/10.31466/kfbd.1480163

Abstract

In this research, a new compound Bis{(E)-2-((3-bromophenylimino)methyl)-4,6-di-tert-butylphenolato-N,O-}copper(II) (PMTB)2Cu was synthesized. (PMTB)2Cu compound was characterized by FT-IR, UV-Vis, X-ray diffraction spectroscopy, DFT and Hirshfeld surface analysis methods. In addition, the compatibility and differences between the obtained results were evaluated and the theoretical and experimental data were compared. Biological activity, physicochemical, lipophilicity, water solubility, pharmacokinetics and drug-likeness for the compound (PMTB)2Cu were investigated with an online SwissADME program. Molecular docking studies of the compound were performed. It was determined that the compound (PMTB)2Cu interacts with the carbonic ahydrase II (CA2) target in the Lyase target class. The CA2 enzyme is found in red blood cells, other parts of animals and plants. Carbon dioxide entering the blood is converted into carbonic acid by the CA2 enzyme. Carbonic acid, which disintegrates into its ions, mixes with the blood and provides pH balance. It plays a role in various functions such as acid-base balance, regulation of cardiovascular compatibility, digestion, ion exchange between cell parts and providing the bicarbonate required for various enzymatic reactions. The results obtained from Autodock4 and Discovery studio visualization programs shed light on the fact that the synthesized compound can give results compatible with the CA2 enzyme.

Keywords

Schiff bases, DFT 2, Hirshfeld surface analysis, Molecular docking, ADME

Ethical Statement

Research and publication ethics were complied with in the study.

Project Number

Bulunmamaktadır.

Organometalik Bakır Kompleksinin Spektroskopik Analizi, Kuantum Kimyasal Hesaplamaları ve Moleküler Kenetleme Çalışmaları

Abstract

Bu araştırmada, yeni bir bileşik olan Bis{(E)-2-((3-bromofenilimino)metil)-4,6-di-tert-bütilfenolato-N,O-}bakır(II) (PMTB)2Cu sentezlendi. (PMTB)2Cu bileşiği FT-IR, UV-Vis, X-ışını kırınım spektroskopisi, DFT ve Hirshfeld yüzey analiz yöntemleriyle karakterize edildi. Ayrıca elde edilen sonuçlar arasındaki uyumluluk ve farklılıklar değerlendirilerek teorik ve deneysel veriler karşılaştırılmıştır. (PMTB)2Cu bileşiği için biyolojik aktivitesi, fizikokimyasal, lipofilik, suda çözünürlük, farmakokinetiği ve ilaca benzerliği çevrimiçi bir SwissADME programı ile araştırıldı. Bileşiğin moleküler kenetleme çalışmaları yapıldı. (PMTB)2Cu bileşiğinin Liyaz hedef sınıfındaki karbonik ahidraz II (CA2) hedefi ile etkileşim verdiği belirlendi. CA2 enzimi kırmızı kan hücrelerinde, hayvanların diğer bölgelerinde ve bitkilerde bulunur. Kana karışan karbondioksit CA2 enzimi ile karbonikaside dönüştürülür. İyonlarına ayrışan karbonikasid kana karışarak pH dengesini sağlar Asit-baz dengesi, kardiyovasküler uyumluluğun düzenlenmesi, sindirim, hücre bölümleri arasındaki iyon değişimi ve değişik enzimatik reaksiyonlar için gerekli bikarbonatın sağlanması gibi çeşitli görevlerin gerçekleşmesinde rol almaktadır. Autodock4 ve Discovery studio görselleştirme programlarından elde edilen sonuçlar, sentezlenen bileşiğin CA2 enzimi ile uyumlu sonuç verebileceğine ışık tutmaktadır.

Keywords

Schiff bazları, DFT, Hirshfeld yüzey analizi, Moleküler kenetleme, ADME

Ethical Statement

Yapılan çalışmada araştırma ve yayın etiğine uyulmuştur

Project Number

Bulunmamaktadır.

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