Novel dibenzosuberene substituted aroyl selenoureas: Synthesis, crystal structure, DFT, molecular docking and biological studies
| Autor: | Ramaiah Konakanchi, Moideen Musthafa, Anandaram Sreekanth, Rakesh Ganguly |
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| Rok vydání: | 2019 |
| Předmět: |
Quantum chemical
Antifungal Biological studies 010405 organic chemistry medicine.drug_class Selenourea Organic Chemistry Crystal structure 010402 general chemistry 01 natural sciences Biochemistry 0104 chemical sciences Inorganic Chemistry chemistry.chemical_compound chemistry Computational chemistry medicine Single crystal |
| DOI: | 10.6084/m9.figshare.11346245 |
| Popis: | A series of aroyl selenourea dibenzosuberene (1–3) derivatives were synthesized and characterized by different analytical methods and single crystal X-ray crystallography. Quantum chemical computations were made using DFT to determine the structural and molecular properties of the compounds. The in vitro antibacterial action of the compounds was evaluated against chosen gram-negative (Pseudomonas aeruginosa, Klebsiella pneumoniae, and Escherichia coli), and gram-positive (Bacillus subtilis, Staphylococcus aureus, and Staphylococcus epidermidis) bacteria for their antifungal activity against Curvularia lunata, Penicillium notatum, and Aspergillus niger. Using molecular docking studies, the binding modes were understood along with the mechanism in opposing the target protein MurB. |
| Databáze: | OpenAIRE |
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