Predicting Dual-Target Antibacterial Activity and SARS-CoV-2 Docking Affinity of Pendant-Armed Copper (II) Metallodrugs: A Neighborhood Topological and Graph Entropy Approach
This study establishes a purely structural, laboratory-free framework for ranking the biomedical efficacy of discrete coordination compounds using advanced chemical graph theory. Focus is placed on six pendant-armed mixed-ligand copper(II) complexes, [CuL ^(1-3) (diimine)] (1-6), featuring varying degrees of nitro sub...