Investigation of Spectroscopic Properties with Computational Chemistry Method of Copper(II)–sulfamethazine-2,2'-bipyridine Complex: Molecular Modeling Study and ADME/T

Abstract

Theoretical calculations of the [Cu(smz)2bipy] complex were calculated using the DFT (Density Functional Theory) method and the B3LYP and LanL2DZ basis set. In the result of the calculations obtained are quite compatible with the geometric parameters of the experimental structure. However, it was calculated using the DFT/B3LYP/6-311G basis set of the sulfamethazine ligand and the results were compared with the complex structure. After the complex was optimized, EHOMO and ELUMO values were determined. The chemical and biological activities of Frontier Molecular Orbitals (FMOs) and complex and free ligand (Hsmz) were compared. Electrophilic and nucleophilic regions of the complex were determined by Mulliken population analysis, MEP (Molecular Electrostatic Potential) and MEP counter notation. The experimental IR (Infrared) results of the complex and the Hsmz ligand were compared with the theoretically obtained values. Intermolecular interactions were investigated in detail with the Hirshfeld surface analysis method. In addition, considering that it gave positive results on E. coli bacteria, Gyrase Type IIA Topoisomerase and DNA Gyrase enzyme were downloaded from PDB (Protein Data Bank) and molecular insertion study was carried out. ADME/T properties were examined with the complex, in-silico method and it was discussed whether it has drug properties or not.

Keywords

• DFT calculations
• Hirshfeld surface analysis
• molecular docking
• ADME
• toxicology
• UV-vis spectroscopy

Bakır(II)–Sulfametazin-2,2'-bipiridin Kompleksinin Hesaplamalı Kimya Yöntemi ile Spektroskopik Özelliklerinin İncelenmesi: Moleküler Modelleme Çalışması, ADME/T

Abstract

[Cu(smz)2bipy] kompleksinin teorik hesaplamaları DFT (Yoğunluk Fonksiyonel Teorisi) yöntemi ile B3LYP ve LanL2DZ baz seti kullanılarak hesaplanmıştır. Hesaplamalar sonucunda elde edilen değerler, deneysel yapının geometrik parametreleri ile oldukça uyumludur. Bununla birlikte sulfamethazin ligantının DFT/B3LYP/6-311G baz seti kullanılarak hesaplanmıştır ve sonuçlar kompleks yapı ile karşılaştırılmıştır. Kompleks optimize edildikten sonra EHOMO ve ELUMO değerleri saptanmıştır. Sınır Moleküler Orbitalleri (FMOs) ile kompleks ve serbest ligant (Hsmz)’nin kimyasal ve biyolojik aktiviteleri karşılaştırılmıştır. Mulliken popülasyon analizi, MEP (Moleküler Elektrostatik Potansiyel) ve MEP kontör gösterimi ile kompleksin elektrofilik ve nükleofilik bölgeleri belirlenmiştir. Kompleksin ve Hsmz ligantının deneysel IR (Infrared) sonuçları teorik olarak elde edilen değerler ile karşılaştırılmıştır. Hirshfeld yüzey analizi yöntemi ile moleküller arası etkileşimleri ayrıntılı incelenmiştir. Ayrıca E. coli bakterisi üzerinde olumlu sonuçlar verdiği dikkate alınarak PDB (Protein Data Bank)’dan Giraz Tip IIA Topoisomeraz ve DNA Giraz enzimleri indirilerek moleküler kenetleme çalışması yapılmıştır. Kompleks, in-silico yöntem ile ADME/T özellikleri incelenerek ilaç özelliği taşıyıp taşımadığı tartışılmıştır.

Keywords

• DFT hesaplamaları
• Hirshfeld Yüzey Analizi
• moleküler kenetleme
• ADME
• toksikoloji
• UV-vis-spektroskopisi

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