Theoretical investigation of dicarboxamide mono copper (II) and novel transition metal complexes: Structural, chemical reactivity, vibrational and in-silico biological analysis

Facile synthesis and grafting of N2O2‐Cu(II) Schiff base complex onto graphene oxide surface: Aspects of its antimicrobial, anticancer, antiCOVID‐19 and photodegradation of methylene blue

“…This revealed that the anticancer effectiveness was advantageous when coordinated. The increase in cytotoxic potency can be attributed to the metal's positive charge, which increased the coordinated ligand's acidity and led to stronger hydrogen bonds, which increased biological activity 63 . Furthermore, the prepared metal complex is highly specific to cancer cell lines only, as it exhibited mild toxicity against normal cell lines (HEK‐293), as shown in Figure 9.…”

“…The increase in cytotoxic potency can be attributed to the metal's positive charge, which increased the coordinated ligand's acidity and led to stronger hydrogen bonds, which increased biological activity. 63 Furthermore, the prepared metal complex is highly specific to cancer cell lines only, as it exhibited mild toxicity against normal cell lines (HEK-293), as shown in Figure 9. Moreover, the selectivity index was calculated using the relation: Selectivity index (SI) = IC 50 of a compound in normal cell/IC 50 of a compound in cancer cell line…”

“…The apparent separation of the base pairs increased gradually with changing the concentration of the complex, which is strong support for the intercalation effect of Cu(II) Schiff base complex with CT-DNA, as measured by the relative specific viscosity. 60,63 Cu(II) Schiff base complex intercalates with neighboring pairs, lengthening the DNA helix, which facilitates the intercalation mode (Figure S9). 19…”

Oxidative DNA cleavage mediated by a new unexpected [Pd(BAPP)][PdCl4] complex (BAPP = 1,4-bis(3-aminopropyl)piperazine): crystal structure, DNA binding and cytotoxic behavior

“…In silico ADMET (Absorption, Distribution, Metabolism, Elimination, Toxicity) assay is an approach to give an insight if a compound has acceptable pharmacokinetics and pharmacodynamics properties before administration to the body or not. 92 The penetrate brain-barrier (BBB), partition coefficient (log P o/w ), gastrointestinal absorption (GI), topological polar surface area (TPSA), solubility and skin permeation (log K p ) of the BAPP ligand as well as the [Pd(BAPP)][PdCl 4 ] complex were evaluated (Table S4 † ) by the aid of SwissADME server. 93 The results indicate that the [Pd(BAPP)][PdCl 4 ] complex has high human gastrointestinal intestinal absorption probability (GI) synchronized with no blood–brain barrier permeation which is claimed as an ideal drug candidate.…”