Synthesis, Characterization, Antimicrobial, Density Functional Theory, and Molecular Docking Studies of Novel Mn(II), Fe(III), and Cr(III) Complexes Incorporating 4-(2-Hydroxyphenyl azo)-1-naphthol (Az)

Abstract

This work synthesized three new CrAz2, MnAz2, and FeAz2 complexes and investigated them using IR, mass, UV spectroscopy, elemental analysis, conductivity and magnetic tests, and thermogravimetric analysis. The azo-ligand, 4-(2-hydroxyphenylAzo)-1-naphthol (Az), couples with metal ions via its nitrogen (in −NN– bonds) and oxygen (in hydroxyl group) atoms, according to the IR spectra of these complexes. Through thermal examination (TG/TGA), the number and location of water in the complexes were also determined. Density functional theory (DFT) theory is applied to ameliorate the structures of the ligand (Az) and metal complexes and analyze the quantum chemical characteristics of these complexes. The antifungal and antibacterial activity of the ligand and its complexes opposed to several hazardous bacteria and fungi was investigated in vitro. Metal complexes were discovered to have a higher inhibitory impact on some organisms than the free ligand. The MnAz2 complex exhibited the best activity among the studied materials, whereas the CrAz2 complex had the lowest. The compounds’ binding affinity to the E. coli (PDB ID: 1hnj) structure was predicted using molecular docking. Binding energies were calculated by analyzing protein-substrate interactions. These encouraging findings imply that these chemicals may have physiological effects and may be valuable for a variety of medical uses in the future.

Synthesis, Characterizations, and Quantum Chemical Investigations on Imidazo[1,2-a]pyrimidine-Schiff Base Derivative: (E)-2-Phenyl-N-(thiophen-2-ylmethylene)imidazo[1,2-a]pyrimidin-3-amine

“…The E LUMO values of −2.3997, −1.8806, and −0.7115 eV depict these respective energy states. The Δ E gap of 3.2230 eV is indicative of the molecule’s kinetic stability, with a small gap suggesting promising reactivity in comparison to 4.55 eV for Sorafenib, 4.19 eV for Erlotinib, and 7.22 eV for Lenvatinib. − Moreover, the chemical hardness (η) of 1.6115 eV highlights the molecule’s resistance to electron exchange and its overall stability. Specifically, it quantifies the energy required to add or remove an electron from the system.…”

“…Moreover, the sulfur atom (S-22) in the molecule exhibits a negative charge (−0.4902 a.u. ), suggesting an excess of electrons in its vicinity . This negative charge on sulfur may be a consequence of its participation in various resonance structures or interactions with neighboring atoms, leading to the localization of ED …”

Designing, Characterization, DFT, Biological Effectiveness, and Molecular Docking Analysis of Novel Fe(III), Co(II), and Cu(II) Complexes Based on 4-Hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione

“…The chemical potential, denoted as CP, is the negative value of the electronegativity (CP = −χ). Chemical hardness (η) and softness (σ): η = (IP – EA)/2, σ = 1/2η, respectively . The electrophilicity index, ω, and nucleophilicity index, Nu, are determined as ω = (CP 2 )/(2η), and Nu = 1/ω, respectively .…”

New homoleptic imine derivative of lawsone and its metal complexes: Preparation, characterization, in vitro and in silico biological investigation

“…HOMO-LUMO energy gap is the evidence for reactivity, stability and even biological potential and serves as the source for the calculation of reactivity parameters. 54 The lowest energy gap values indicate the highest reactivity, polarizability and, hence, highest biological potential. 52 According to this, it is found that the metal complexes exhibit the highest pharmacological activity than the ligand.…”