SavedAdd your journal

Journals / Sinop Üniversitesi Fen Bilimleri Dergisi / 2023 / Cilt: 8 Sayı: 1

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

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

Filiz ÖZTÜRK
Tuğba AYCAN
Pages
39–64
Publication Date
2023-07-21
DOI
—
🏛️Bibliographic metadata and full text access for this article are provided via DergiPark.
DergiPark Record ↗
✨

AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

ADME/T properties were examined with the complex, in-silico method and it was discussed whether it has drug properties or not.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:Theoretical calculations of the [Cu(smz)2bipy] complex were calculated using the DFT (Density Functional Theory) method and the B3LYP and LanL2DZ basis set.
📊
Key Findings & Data: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.
💡
Conclusion & Impact:ADME/T properties were examined with the complex, in-silico method and it was discussed whether it has drug properties or not.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:DFT hesaplamaları · Hirshfeld Yüzey Analizi · moleküler kenetleme

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.

Özet

[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.

🔖

Cite This Article

ÖZTÜRK, F., AYCAN, T. (2023). Investigation of Spectroscopic Properties with Computational Chemistry Method of Copper(II)–sulfamethazine-2,2'-bipyridine Complex: Molecular Modeling Study and ADME/T. Sinop Üniversitesi Fen Bilimleri Dergisi, Cilt: 8 Sayı: 1, 39–64. https://ajindex.com/articles/955356

📄 Full Text PDF Viewer

📄

PDF görüntüleyici hazırlanıyor...

References (10)

  1. Tekeli, Y., Lolak, N., Sonmez, G. D., Tekeli, T. & Akocak, S. (2022). Antibacterial, antioxidant and DNA cleavage activity evaluation of substituted phenylureido sulfaguanidine and sulfamethazine derivatives. Pharmaceutical Chemistry Journal, 56(3), 345-349. https://doi.org/10.1007/s11094-022-02654-7
  2. Scozzafava, A., Owa, T., Mastrolorenzo, A. & Supuran, C. T. (2003). Anticancer and antiviral sulfonamides. Current Medicinal Chemistry, 10(11), 925-953. https://doi.org/10.2174/0929867033457647
  3. Mansour, A. M., Abdel‐Ghani, N. T. & Ragab, M. S. (2020). DNA/bovine serum albumin binding and cytotoxicity of transition metal ternary complexes based on sulfamethazine and bromazepam drugs. Applied Organometallic Chemistry, 34(12), e5995. https://doi.org/10.1002/aoc.5995
  4. Timerbaev, A. R., Hartinger, C. G., Aleksenko, S. S. & Keppler, B. K. (2006). Interactions of antitumor metallodrugs with serum proteins: advances in characterization using modern analytical methodology. Chemical Reviews, 106(6), 2224-2248. https://doi.org/10.1021/cr040704h
  5. Baenziger, N. & Struss, A. W. (1976). Crystal structure of 2-sulfanilamidopyrimidinesilver (I). Inorganic Chemistry, 15(8), 1807-1809.
  6. Cook, D. S. & Turner, M. F. (1975). Crystal and molecular structure of silver sulphadiazine (N 1-pyrimidin-2-ylsulphanilamide). Journal of the Chemical Society, Perkin Transactions 2, (10), 1021-1025. https://doi.org/10.1021/ic50162a014
  7. Baenziger, N., Modak, S. & Fox, C. (1983). Diamminebis (2-sulfanilamidopyrimidinato) zinc (II),[Zn (C10H9N4O2S) 2 (NH3) 2]. Acta Crystallographica Section C: Crystal Structure Communications, 39(12), 1620-1623. https://doi.org/10.1107/S0108270183009506
  8. Ferrer, S., Borrás, J. & Garcia-España, E. (1990). Complex formation equilibria between the acetazolamide ((5-acetamido-1, 3, 4-thiadiazole)-2-sulphonamide), a potent inhibitor of carbonicanhydrase, and Zn (II), Co (II), Ni (II) and Cu (II) in aqueous and ethanol-aqueous solutions. Journal of Inorganic Biochemistry, 39(4), 297-306. https://doi.org/10.1016/0162-0134(90)80028-V
  9. Supuran, C. T., Mincione, F., Scozzafava, A., Briganti, F., Mincione, G. & Ilies, M. A. (1998). Carbonic anhydrase inhibitors—part 52. Metal complexes of heterocyclic sulfonamides: a new class of strong topical intraocular pressure-lowering agents in rabbits. European Journal of Medicinal Chemistry, 33(4), 247-254. https://doi.org/10.1016/S0223-5234(98)80059-7
  10. Scozzafava, A., Menabuoni, L., Mincione, F., Briganti, F., Mincione, G. & Supuran, C. T.