Synthesis, structural, DFT, antibacterial, antifungal, anti-inflammatory, and molecular docking analysis of new VO(II), Fe(III), Mn(II), Zn(II), and Ag(I) complexes based on 4-((2-hydroxy-1-naphthyl)azo) benzenesulfonamide

Synthesis, DFT, Biological and Molecular Docking Analysis of Novel Manganese(II), Iron(III), Cobalt(II), Nickel(II), and Copper(II) Chelate Complexes Ligated by 1-(4-Nitrophenylazo)-2-naphthol

“…The lowest unoccupied molecular orbital (LUMO) functioned as an electron acceptor. Since the HOMO and LUMO orbitals define the molecule’s stability, they also define its susceptibility to attack by nucleophiles and electrophiles [ 28 ]. The difference between E LUMO and E HOMO energy levels (ΔE gap) indicates how reactive a molecule is [ 29 , 30 , 31 , 32 ].…”

“…With the use of the 6-311 (d, p) and LANL2DZ basis sets in conjunction with the hybrid correlation functional (B3LYP) [ 39 , 40 ], for the ligand and its complexes, respectively, geometry optimizations of the subject ligand and its complexes were performed [ 1 , 2 , 3 , 4 ]. Quantum chemical properties were determined by using the values of the lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) energies of the compounds in question, as follows: chemical potential (µ = −χ), electronegativity (χ = (IP + EA)/2), energy gap (ΔE = E LOMO − E HOMO ), chemical hardness (η = (IP − EA)/2), nucleophilicity index (N = 1/ω), softness (σ = ½ η), maximum electronic charge (ΔN max = −μ/η), and electrophilicity index (ω = µ 2 /2 η) where EA and IP, are electron affinity (EA = −E LUMO ) and ionization potential (IP = −E HOMO ) [ 21 , 22 , 28 , 31 ].…”

“…The antimicrobial activity of the titled compounds was evaluated using a panel of bacteria ( Pseudomonas aeruginosa ( P. aeruginosa ) (−ve), Escherichia coli ( E. coli ) (−ve), Staphylococcus aureus ( S. aureus ) (+ve), and Bacillus cereus ( B. cereus ) (+ve)) and fungi ( Aspergillus flavus ( A. flavus ), Trichophyton rubrum ( T. rubrum ), and Candida albicans ( C. albicans )). The good agar diffusion technique tested antibacterial and antifungal activities [ 15 , 21 , 23 , 28 ]. The findings were monitored using the diameter (in mm) of the inhibitory zone (IZ).…”

“…Hydrogen atom addition, receptor type connections, potential energy fixation, active pocket search, and dummy generating are all steps in the receptor preparation process. Docking patterns and interaction parameters were exported to score inhibitory activity using a scoring function (S, kcal/mol) and analyze interaction features [ 22 , 23 , 28 , 31 ].…”

New mixed‐ligand thioether‐quinoline complexes of nickel(II), cobalt(II), and copper(II): Synthesis, structural elucidation, density functional theory, antimicrobial activity, and molecular docking exploration

“…40,41 These observations aroused our interest in the synthesis of new transition-metal compounds from mixed ligands that possess interesting biological activities. 42,43 Thus, this work aims to design and synthesize new Co(II), Ni(II), and Cu(II) mixed-ligand complexes derived from simple and easily synthesized azo-ligand, 2-(phenylthio) aniline azo (HTe), with HQ to improve and understand their action as an antimicrobial candidate and their therapeutic efficiency with the aid of DFT calculations and molecular docking studies, which considered a hot topic of research. To access this target, and to explore the effect of changing metal ion type, the new Co(II), Ni(II), and Cu(II) mixed-ligand complexes had been synthesized, characterized, and underwent in vitro and in silico molecular docking investigation of their antimicrobial activity.…”