Article detail · 2022
Structural and vibrational investigations and molecular docking studies of a vinca alkoloid, vinorelbine
- Year
- 2022
- Type
- article
Data source split
- YÖKSİS YÖKSİS article record
- YÖKSİS venue Journal of Biomolecular Structure and Dynamics
- Catalog match (ISSN) Journal of Biomolecular Structure and Dynamics
- OpenAlex OpenAlex enrichment (abstract, citations, topics)
Abstract
OpenAlex · English
A new anthraquinone derivative, 1-(2,5-dimethylpiperazin-1-yl)anthracene-9,10-dione, was synthesized and characterized by Fourier Transform-Infrared, Raman and nuclear magnetic resonance analysis. The optimized molecular geometry was obtained using Density Functional Theory, B3LYP method with a 6-311++G(d,p) basis set. The fundamental vibrational wavenumbers, IR and Raman intensities were calculated for the optimized structure and simulated spectra were compared with the experimental vibrational spectra. The calculated highest occupied molecular orbital and lowest occupied molecular orbital energies indicated the presence of charge transfer within the molecule. The antibacterial activities of the new amino anthraquinone derivate against gram-positive and gram-negative bacteria were determined. Molecular docking simulations were performed with the new anthraquinone derivative and DNA to reveal its anticancer property. It was found that the anthraquinone derivate was bound to DNA with a high binding affinity (ΔG = −31.8 kJ/mol) and interacted with the DG10, DC11 and DG16 residues via the intermolecular hydrogen bonds. Moreover, to investigate the antiviral activity of the compound and to expose its action mechanism as an antiCOVID-19 agent, in silico molecular docking studies were performed on the Angiotensin-Converting Enzyme-2, and SARS-CoV-2 targets (holo and apo forms of main proteases Mpro and spike glycoprotein).
Topics
Citations
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17 citations
OpenAlex cited_by_count (cache / database)
10 publications in the local catalog that cite this work (OpenAlex reference match; not the full global list).
- Structural and vibrational investigations and molecular docking studies of a vinca alkoloid, vinorelbine 2022
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