Design, synthesis, biomedical investigation, DFT calculation and molecular docking of novel Ru(II)-mixed ligand complexes
Mohamed, Sara E; Ramadan, Ramadan M.; Aboelhasan, Amir E; Abdel Aziz, Ayman A;
Abstract
A novel series of bioactive water-soluble mononuclear Ru(II)-mixed ligand complexes of 2,2'-bipyridyl and V-shaped Schiff base ligands were synthesized and structurally characterized. Biomedical activities of Ru(II) complexes have been tested in view of antioxidant activities, interaction with calf thymus DNA (CT-DNA), and anticancer performance. The optimized structure of these complexes has been further supported by density functional theory (DFT) calculations. Further, validation of the interaction studies of some complexes was accomplished by carrying out molecular docking studies with DNA using molecular operating environment (MOE) software are reported.Communicated by Ramaswamy H. Sarma.
Other data
| Title | Design, synthesis, biomedical investigation, DFT calculation and molecular docking of novel Ru(II)-mixed ligand complexes | Authors | Mohamed, Sara E; Ramadan, Ramadan M. ; Aboelhasan, Amir E; Abdel Aziz, Ayman A | Keywords | Biomedical applications;DFT calculation;Molecular modelling;Ruthenium(II) mixed complexes;Spectral characterization;V-shaped Schiff bases | Issue Date | 20-Dec-2021 | Publisher | TAYLOR & FRANCIS INC | Journal | Journal of biomolecular structure & dynamics | Volume | 41 | Issue | 4 | Start page | 1233 | End page | 1252 | ISSN | 0739-1102 | DOI | 10.1080/07391102.2021.2017355 | PubMed ID | 34927559 | Scopus ID | 2-s2.0-85121706640 | Web of science ID | WOS:000731808400001 |
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