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

Year 2024, Volume: 3 Issue: 2, 52 - 61, 12.12.2024

Mustafa Tuğfan Bilkan , Zehra Çakıl , Elçin Özgür Büyükatalay

https://doi.org/10.5281/zenodo.14344088

Abstract

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.

Keywords

Silver Nitrate, Chlorzoxazone, Molecular Spectroscopy, DFT, Molecular Docking, in silico ADMET prediction

Chlorzoxazone Molekülünün Gümüş Nitrat Bileşiğinin Sentezlenmesi, FT-IR, DFT ve in silico Antibakteriyel Çalışmaları

Abstract

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.AgNO3'ün ADME, toksisite ve antibakteriyel etkisinin oldukça üstün olduğunu ortaya koymuştur.

Keywords

Gümüş Nitrat, Chlorzoxazone, Moleküler Spektroskopi, DFT, Moleküler Docking, in silico ADMET tahminleri

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