Antioxidant, Antimicrobial and Antitumor Studies of Transition Metal Complexes Derived from N‐(2‐Aminoethyl)‐1,3‐Propanediamine with DFT Calculations and Molecular Docking Investigation

Abstract

New expected biologically active complexes for some of the first (Mn (II), Ni (II), Cu (II) and Zn (II)) and second (Rh (III) and Cd (II)) transitional metals rows with N‐(2‐Aminoethyl)‐1,3‐propanediamine as a ligand (AEPD)have been synthesized. All synthesized complexes were formed with 1:1 (metal: AEPD) stoichiometry except Ni (II) 1:2 (Ni: AEPD). The compounds were characterized by different analysis tools such as; elemental analysis, Fourier transform infrared (FTIR), 1H‐NMR, mass spectra, thermal analysis, electronic spectra, magnetic measurement and molar conductance techniques. AEPD ligand interacted with all metal ions as tridentate ligand by using the nitrogen atoms. On the other hand, density functional theory (DFT) calculations have been performed to confirm the optimized geometrical structures for both AEPD and its complexes. Furthermore, coordination compounds were screened for their potential antibacterial activities against six pathogenic bacteria as well as one kind of fungi in comparison to standard antibiotics by agar well diffusion method. The results show that most of the complexes exhibit antibacterial and antifungal activities against these organisms. Rh (III)‐AEPD complex exhibited the strongest antibacterial effect followed by the Cd (II) complex but as antifungal agents Cd (II) was the first and the second was Rh (III). Also, the anticancer activity was screened for these metal complexes against growth of human liver cancer HEPG2 tumor cell line and this inhibition activity of Cd (II) chelate was noticed to be more active with lowest IC50 than that of all other synthesized complexes. Unfortunately, Mn (II) and Rh (III) chelates lacked anticancer activity. The docking active sites interactions were evaluated using the selected protein for anticancer activity. Finally, antioxidant activity was studied. Mn (AEPD) showed maximum activity followed by complex of Rh (III).

Anticancer, Antibacterial, Antioxidant, and DNA‐Binding Study of Metal‐Phenalenyl Complexes

“…The chelates inhibit the microbial cells' ability to respire, preventing them from producing their own proteins and continuing to grow. As a result, the improvement in antibacterial activity as a function of chelation was validated [ 61 ]. During chelation, the metal ion's positive charge is partially shared by the ligand's donor groups, the metal ion's polarity is lowered, and the ability of complexes to cross cell membranes is improved [ 62 ].…”

Anticancer, antioxidant, and antimicrobial studies and molecular docking of a new hexanuclear Zn(ii) complex, together with its X-ray crystal analysis

“…The reaction was carried out in vitro at 37 °C using the microtiter method proposed by Khalaf-Alla. 30 Varied concentrations of the ligand and metal complex were incubated with DPPH, and the reduction in color intensity was measured at 517 nm. As a reference ( positive control), ascorbic acid (vitamin C) was utilized, and 10% DMSO was used as a blank.…”

Nickel Complexes Bearing ONS Chelating Ligands: A Promising Contender for In Vitro Cytotoxicity Effects on Human Pancreatic Cancer MIA-PaCa-2 Cells

“…Therefore, it is assumed that the death cases due to pancreatic cancer will beat those of breast cancer by 2025 as found in the study of 28 European countries . In the recent past, structurally novel transition metal complexes have found extensive applications for various biological activities due to their importance in improving the human health. − The relevance of nickel for biological applications has improved after its identification as the active center in urease and other enzymes. , There are several nickel­(II) complexes that have been extensively explored for their importance in various biological activities such as antimicrobial, − antiproliferative, antioxidant, − and antibacterial. − …”