Synthesis, FT-IR, DFT and in silico Antibacterial Activity Studies of Silver Nitrate Complex of Chlorzoxazone

Mustafa Tuğfan Bilkan; Zehra Çakıl; Elçin Özgür Büyükatalay

Makale detayları

Synthesis, FT-IR, DFT and in silico Antibacterial Activity Studies of Silver Nitrate Complex of Chlorzoxazone

Yazarlar:

Mustafa Tuğfan Bilkan | Zehra Çakıl | Elçin Özgür Büyükatalay

Yayıncı:

Ataturk University

Ana Başlıklar:

Atom ve Molekül Fiziği

Dergi:

Journal of Anatolian Physics and Astronomy Vol.3 Issue 2, pp.52-61

Belge Tipi:

Makale

Yayın Tarihi:

12/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001333066

pISSN:

2791-8718

Anahtar kelimeler:

Özet:

 In this study, it was aimed to produce a new potential antibacterial agent using Chlorzoxazone and silver nitrate. Within the scope of the study, CZX.AgNO3 structure was synthesized by chemical synthesis methods. The structure was experimentally characterized by FT-IR and elemental analysis. In addition, the optimized structure and vibration frequencies were determined by the DFT method. After characterization, ADME and toxicity parameters of the new molecule were revealed using in silico methods. In order to determine the antibacterial effect of the molecule, molecular docking studies were performed on gram Staphylococcus aureus bacteria, and the results were compared with the frequently used antibiotic clindamycin. The results revealed the ADME, toxicity, and antibacterial effect of CZX.AgNO3 is quite superior.

 In this study, it was aimed to produce a new potential antibacterial agent using Chlorzoxazone and silver nitrate. Within the scope of the study, CZX.AgNO3 structure was synthesized by chemical synthesis methods. The structure was experimentally characterized by FT-IR and elemental analysis. In addition, the optimized structure and vibration frequencies were determined by the DFT method. After characterization, ADME and toxicity parameters of the new molecule were revealed using in silico methods. In order to determine the antibacterial effect of the molecule, molecular docking studies were performed on gram Staphylococcus aureus bacteria, and the results were compared with the frequently used antibiotic clindamycin. The results revealed the ADME, toxicity, and antibacterial effect of CZX.AgNO3 is quite superior.

 In this study, it was aimed to produce a new potential antibacterial agent using Chlorzoxazone and silver nitrate. Within the scope of the study, CZX.AgNO3 structure was synthesized by chemical synthesis methods. The structure was experimentally characterized by FT-IR and elemental analysis. In addition, the optimized structure and vibration frequencies were determined by the DFT method. After characterization, ADME and toxicity parameters of the new molecule were revealed using in silico methods. In order to determine the antibacterial effect of the molecule, molecular docking studies were performed on gram Staphylococcus aureus bacteria, and the results were compared with the frequently used antibiotic clindamycin. The results revealed the ADME, toxicity, and antibacterial effect of CZX.AgNO3 is quite superior.

 Bu çalışmada, Klorzoksazon ve gümüş nitrat kullanılarak yeni bir potansiyel antibakteriyel ajan üretilmesi amaçlanmıştır. Çalışma kapsamında, CZX.AgNO3 yapısı kimyasal sentez yöntemleri ile sentezlenmiştir. Yapı, FT-IR ve elementel analiz ile deneysel olarak karakterize edilmiştir. Ayrıca, optimize edilmiş yapı ve titreşim frekansları DFT yöntemi ile belirlenmiştir. Karakterizasyon sonrasında yeni molekülün ADME ve toksisite parametreleri in silico yöntemler kullanılarak ortaya çıkarılmıştır. Molekülün antibakteriyel etkisini belirlemek amacıyla gram Staphylococcus aureus bakterileri üzerinde moleküler yerleştirme çalışmaları yapılmış ve sonuçlar sıklıkla kullanılan antibiyotik klindamisin ile karşılaştırılmıştır. Sonuçlar CZX.AgNO3ün ADME, toksisite ve antibakteriyel etkisinin oldukça üstün olduğunu ortaya koymuştur.

Makale detayları

Synthesis, FT-IR, DFT and in silico Antibacterial Activity Studies of Silver Nitrate Complex of Chlorzoxazone

Yazarlar:

Mustafa Tuğfan Bilkan | Zehra Çakıl | Elçin Özgür Büyükatalay

Yayıncı:

Ataturk University

Ana Başlıklar:

Atom ve Molekül Fiziği

Dergi:

Journal of Anatolian Physics and Astronomy Vol.3 Issue 2, pp.52-61

Belge Tipi:

Makale

Yayın Tarihi:

12/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001333066

pISSN:

2791-8718

Silver Nitrate

Chlorzoxazone

Molecular Spectroscopy

DFT

Molecular Docking

in silico ADMET predictionGümüş Nitrat

Chlorzoxazone

Moleküler Spektroskopi

DFT

Moleküler Docking

in silico ADMET tahminleri

Sayı

Makale detayları

Yazarlar: Mustafa Tuğfan Bilkan | Zehra Çakıl | Elçin Özgür Büyükatalay

Yayıncı: Ataturk University

Ana Başlıklar: Atom ve Molekül Fiziği

Dergi: Journal of Anatolian Physics and Astronomy Vol.3 Issue 2, pp.52-61

Belge Tipi: Makale

Yayın Tarihi: 12/2024

Belge Dili: İngilizce

Document ID (Org No.): 2001333066

pISSN: 2791-8718

Sayı

Yazarlar:

Mustafa Tuğfan Bilkan | Zehra Çakıl | Elçin Özgür Büyükatalay

Yayıncı:

Ataturk University

Ana Başlıklar:

Atom ve Molekül Fiziği

Dergi:

Journal of Anatolian Physics and Astronomy Vol.3 Issue 2, pp.52-61

Belge Tipi:

Makale

Yayın Tarihi:

12/2024

Belge Dili:

İngilizce

Document ID (Org No.):

2001333066

pISSN:

2791-8718