Article detail · 2019
Synthesis, FT-IR and NMR characterization, antimicrobial activity, cytotoxicity and DNA docking analysis of a new anthraquinone derivate compound
Journal
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICSISSN 0739-1102
The ISSN points to another catalog journal; the name is from the YÖKSİS record.
- Year
- 2019
- Type
- article
Data source split
- YÖKSİS YÖKSİS article record
- YÖKSİS venue JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- Catalog match (ISSN) Journal of Biomolecular Structure and Dynamics
- OpenAlex OpenAlex enrichment (abstract, citations, topics)
Abstract
OpenAlex · English
A new anthraquinone [1-(2-Aminoethyl)piperazinyl-9,10-dioxo-anthraquinone] derivative was synthesized and characterized by density functional theory (DFT) calculations, experimental and theoretical vibrational spectroscopy and NMR techniques. The most stable molecular structure of the title molecule was determined by DFT B3LYP method with 6-31++G(d,p) and 6-311++G(d,p) basis sets. The fundamental vibrational wavenumbers, IR and Raman intensities for the optimized structure of the investigated molecule were calculated and compared with the experimental vibrational spectra. The vibrational assignment of the molecule was done using the potential energy distribution analysis. The molecular electrostatic potential (MEP), highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital (LUMO) were also calculated. The antibacterial activities of the new anthraquinone derivative against Gram-positive and Gram-negative bacteria were determined, and it was shown that the highest effectiveness was against Staphylococcus aureus and S. epidermidis while no activity was against Gram-negative bacteria. Moreover, the antimycotic activity of the title compound was examined and the cytotoxicity of anthraquinone derivate was determined. In order to find the possible inhibitory activity of the title compound, molecular docking of the molecule was carried out against DNA. The results indicated that the mentioned compound has a good binding affinity to interact with the DC3, DG4, DA5, DC21 and DC23 residues of DNA via the intermolecular hydrogen bonds. Communicated by Ramaswamy H. Sarma
Topics
Citations
OpenAlex cited_by_count. Not a WoS or Scopus citation count; those sources have no separate column here.
30 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).
- Synthesis, FT-IR and NMR Characterization, Antibacterial and Antioxidant Activities, and DNA Docking Analysis of a New Vanillin-Derived imine Compound 2021
- Synthesis, FT-IR and NMR Characterization, Antibacterial and Antioxidant Activities, and DNA Docking Analysis of a New Vanillin-Derived imine Compound 2021
- Synthesis, FT-IR and NMR Characterization, Antibacterial and Antioxidant Activities, and DNA Docking Analysis of a New Vanillin-Derived imine Compound 2021
- Synthesis, vibrational spectroscopic investigation, molecular docking, antibacterial and antimicrobial studies of a new anthraquinone derivative compound 2022
- Structural and vibrational investigations and molecular docking studies of a vinca alkoloid, vinorelbine 2022
- Vibrational spectroscopic characterization, quantum chemical, molecular docking and molecular dynamics investigations of cyclo(L-phenylalanyl-L-proline), an anticancer agent 2025
- Synthesis of new morpholine containing 3-amido-9-ethylcarbazole derivative and studies on its biophysical interactions with calf thymus DNA/HSA 2021
- Evaluation of Acetyl- and Butyrylcholinesterase Enzyme Inhibitory Activities and Cytotoxic Activities of Anthraquinone Derivatives 2022
- Evaluation of Acetyl- and Butyrylcholinesterase Enzyme Inhibitory Activities and Cytotoxic Activities of Anthraquinone Derivatives 2022
- Clarification of the Structure of 1,4-Bis(2-Chloro-4-Nitrophenyl)Piperazine Molecule and Its Molecular Docking Analysis with DNA 2022