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Journals / Journal of the Turkish Chemical Society Section A: Chemistry / 2018 / Cilt: 5 - Sayı: 3

Structural, Spectroscopic and Activity Calculations on Methanesulfonylhydrazone Derivative Chromium Pentacarbonyl Complexes

Sultan ERKAN KARİPER
Koray SAYIN
Duran KARAKAŞ
Pages
1193–1204
Publication Date
2018-09-01
DOI
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AI Summary & Key Takeaways

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

The molecular docking study of ligands and complexes with Bacillus cereus (PDB ID=5V8E), Staphylococcus aureus (PDB ID=1BQB), and Candida albicans (PDB ID=1AI9) were performed.

📌 3 Key Takeaways

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Objective & Hypothesis:The thiophene-2-carboxyaldehyde methanesulfonylhydrazone (msh1), 2-acetylthiophene methanesulfonylhydrazone (msh2) and 2-acetyl-5-methylthiophene methanesulfonylhydrazone (msh3) ligands, a heteroatomic methanesulfonylhydrazone derivative, was optimized by using HF and DFT (B3LYP) method with 6-31G(d,p) basis set.
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Key Findings & Data:The calculated IR spectra for msh1, msh2 and msh3 were compared with experimental data and the suitability of the calculation methods was discussed.
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Conclusion & Impact:The molecular docking study of ligands and complexes with Bacillus cereus (PDB ID=5V8E), Staphylococcus aureus (PDB ID=1BQB), and Candida albicans (PDB ID=1AI9) were performed.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:methanesulfonylhydrazone derivative chromium pentacarbonyl complexes · computational chemistry

Abstract

The thiophene-2-carboxyaldehyde methanesulfonylhydrazone (msh1), 2-acetylthiophene methanesulfonylhydrazone (msh2) and 2-acetyl-5-methylthiophene methanesulfonylhydrazone (msh3) ligands, a heteroatomic methanesulfonylhydrazone derivative, was optimized by using HF and DFT (B3LYP) method with 6-31G(d,p) basis set. The calculated IR spectra for msh1, msh2 and msh3 were compared with experimental data and the suitability of the calculation methods was discussed. LANL2DZ and GEN basis sets were used for calculations of chromium pentacarbonyl complexes containing msh1, msh2 and msh3 ligands. According to the experimental IR spectra the most appropriate method and basis set was determined. Structural parameters of ligands and complexes were predicted. To investigate the biological activities of ligands and complexes, some activity descriptors were obtained from optimized structures. Molecular electrostatic potential (MEP) maps of the mentioned ligands and complexes were examined and active sites were determined. The molecular docking study of ligands and complexes with Bacillus cereus (PDB ID=5V8E), Staphylococcus aureus (PDB ID=1BQB), and Candida albicans (PDB ID=1AI9) were performed.

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Cite This Article

KARİPER, S. E., SAYIN, K., KARAKAŞ, D. (2018). Structural, Spectroscopic and Activity Calculations on Methanesulfonylhydrazone Derivative Chromium Pentacarbonyl Complexes. Journal of the Turkish Chemical Society Section A: Chemistry, Cilt: 5 - Sayı: 3, 1193–1204. https://ajindex.com/articles/781332

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