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Article . 2024
License: CC BY
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ZENODO
Article . 2024
License: CC BY
Data sources: Datacite
ZENODO
Article . 2024
License: CC BY
Data sources: Datacite
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Synthesis, FT-IR, DFT and in silico Antibacterial Activity Studies of Silver Nitrate Complex of Chlorzoxazone

Authors: Bilkan, Mustafa Tuğfan; CAKIL, ZEHRA; Elçin Özgür, Büyükatalay;

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

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.

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.

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Keywords

in silico admet tahminleri, Astronomy, Atom ve Molekül Fiziği, QB1-991, molecular docking, moleküler spektroskopi, dft, in silico admet prediction, chlorzoxazone, Atomic and Molecular Physics, molecular spectroscopy, Silver Nitrate;Chlorzoxazone;Molecular Spectroscopy;DFT;Molecular Docking;in silico ADMET prediction, silver nitrate, Gümüş Nitrat;Chlorzoxazone;Moleküler Spektroskopi;DFT;Moleküler Docking;in silico ADMET tahminleri, moleküler docking, gümüş nitrat

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
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