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Updated: Oct 9, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Design, synthesis, biomedical investigation, DFT calculation and molecular docking of novel Ru(II)-mixed ligand
Sara E Mohamed1, Ramadan M Ramadan1, Amir E Aboelhasan1
1Chemistry Department, Faculty of Science, Ain Shams University, Cairo, Abbasia, Egypt.
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.
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